GENERAL INFO

Title: 000062550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 O 3 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: -1029.79657439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 0.9902 -1.6875 1.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1125 -97.3581 -103.2188 -0.0142 -0.0149 -4.4451

JOB |

Energies

Energy Value Units
SCF Done: -1029.79658145 Eh
Zero-point correction 0.198054 Eh
Thermal correction to Energy 0.211790 Eh
Thermal correction to Enthalpy 0.212734 Eh
Thermal correction to Gibbs Free Energy 0.154352 Eh
Sum of electronic and zero-point Energies -1029.598527 Eh
Sum of electronic and thermal Energies -1029.584791 Eh
Sum of electronic and thermal Enthalpies -1029.583847 Eh
Sum of electronic and thermal Free Energies -1029.642229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 -1.0453 1.6540 1.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1120 -96.8634 -104.1263 0.0054 0.0108 -4.2108

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