GENERAL INFO

Title: /vacuum/complexes fenilomeptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 10 O 1 P 1 Pt 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -808.804318017 Eh
Zero-point correction 0.148348 Eh
Thermal correction to Energy 0.160307 Eh
Thermal correction to Enthalpy 0.161251 Eh
Thermal correction to Gibbs Free Energy 0.106592 Eh
Sum of electronic and zero-point Energies -808.655970 Eh
Sum of electronic and thermal Energies -808.644011 Eh
Sum of electronic and thermal Enthalpies -808.643067 Eh
Sum of electronic and thermal Free Energies -808.697726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9119 -1.2968 -0.0153 1.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8545 -93.0659 -97.7932 7.3096 0.0063 -0.0017

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