GENERAL INFO

Title: /SUBSTRACT PPh3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/881
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C18H15P
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -701.245503933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 0.0004 1.5048 1.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0864 -106.5510 -113.1575 0.0224 0.0992 0.0694

JOB |

Energies

Energy Value Units
SCF Done: -701.245503933 Eh
Zero-point correction 0.277313 Eh
Thermal correction to Energy 0.293036 Eh
Thermal correction to Enthalpy 0.293980 Eh
Thermal correction to Gibbs Free Energy 0.230921 Eh
Sum of electronic and zero-point Energies -700.968191 Eh
Sum of electronic and thermal Energies -700.952468 Eh
Sum of electronic and thermal Enthalpies -700.951524 Eh
Sum of electronic and thermal Free Energies -701.014583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 0.0004 1.5048 1.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0864 -106.5510 -113.1575 0.0224 0.0992 0.0694

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