GENERAL INFO

Title: /ANIONIC/TS 1bpin-TS
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/914
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C10H21BBrO2
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -582.154586978 Eh
Zero-point correction 0.302356 Eh
Thermal correction to Energy 0.320096 Eh
Thermal correction to Enthalpy 0.321041 Eh
Thermal correction to Gibbs Free Energy 0.256147 Eh
Sum of electronic and zero-point Energies -581.852231 Eh
Sum of electronic and thermal Energies -581.834490 Eh
Sum of electronic and thermal Enthalpies -581.833546 Eh
Sum of electronic and thermal Free Energies -581.898440 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0864 -2.5226 0.2215 3.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9009 -121.2704 -106.1945 -13.1119 0.9775 -0.1774

JOB |

Energies

Energy Value Units
SCF Done: -582.154586978 Eh
Zero-point correction 0.302356 Eh
Thermal correction to Energy 0.320096 Eh
Thermal correction to Enthalpy 0.321041 Eh
Thermal correction to Gibbs Free Energy 0.256147 Eh
Sum of electronic and zero-point Energies -581.852231 Eh
Sum of electronic and thermal Energies -581.834490 Eh
Sum of electronic and thermal Enthalpies -581.833546 Eh
Sum of electronic and thermal Free Energies -581.898440 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0864 -2.5226 0.2215 3.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9009 -121.2704 -106.1945 -13.1119 0.9775 -0.1774

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