GENERAL INFO

Title: /ANIONIC/TS 1aPhF-aduct
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/919
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C15H7BBrF10
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 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: -1611.77350145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1577 -0.5671 -2.5779 2.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0985 -183.7229 -177.1052 0.8301 2.2274 -5.3113

JOB |

Energies

Energy Value Units
SCF Done: -1611.77350145 Eh
Zero-point correction 0.198361 Eh
Thermal correction to Energy 0.225110 Eh
Thermal correction to Enthalpy 0.226054 Eh
Thermal correction to Gibbs Free Energy 0.136920 Eh
Sum of electronic and zero-point Energies -1611.575140 Eh
Sum of electronic and thermal Energies -1611.548391 Eh
Sum of electronic and thermal Enthalpies -1611.547447 Eh
Sum of electronic and thermal Free Energies -1611.636581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1577 -0.5671 -2.5779 2.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0985 -183.7229 -177.1051 0.8301 2.2275 -5.3112

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