GENERAL INFO

Title: PPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472140
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C18H15P
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -1034.81351952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 0.0006 2.1943 2.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9422 -105.1786 -115.4654 -0.0613 0.0616 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1034.81351952 Eh
Zero-point correction 0.275584 Eh
Thermal correction to Energy 0.291363 Eh
Thermal correction to Enthalpy 0.292307 Eh
Thermal correction to Gibbs Free Energy 0.229488 Eh
Sum of electronic and zero-point Energies -1034.537935 Eh
Sum of electronic and thermal Energies -1034.522157 Eh
Sum of electronic and thermal Enthalpies -1034.521213 Eh
Sum of electronic and thermal Free Energies -1034.584032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 0.0006 2.1943 2.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9422 -105.1786 -115.4654 -0.0613 0.0616 0.0094

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