GENERAL INFO

Title: 000037314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 O 2 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -953.472144384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8448 -5.4269 -1.6807 5.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0874 -102.4756 -97.2254 8.3326 0.1553 -4.4120

JOB |

Energies

Energy Value Units
SCF Done: -953.472149745 Eh
Zero-point correction 0.174383 Eh
Thermal correction to Energy 0.186107 Eh
Thermal correction to Enthalpy 0.187051 Eh
Thermal correction to Gibbs Free Energy 0.136411 Eh
Sum of electronic and zero-point Energies -953.297766 Eh
Sum of electronic and thermal Energies -953.286042 Eh
Sum of electronic and thermal Enthalpies -953.285098 Eh
Sum of electronic and thermal Free Energies -953.335739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4033 -5.2184 1.9461 5.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8757 -97.8608 -97.8647 -9.7799 0.7789 4.5200

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