GENERAL INFO

Title: 000015567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -954.680114684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9988 -3.9142 1.0136 4.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4229 -102.1155 -87.6980 3.3485 2.4293 1.0107

JOB |

Energies

Energy Value Units
SCF Done: -954.680212716 Eh
Zero-point correction 0.196728 Eh
Thermal correction to Energy 0.210427 Eh
Thermal correction to Enthalpy 0.211371 Eh
Thermal correction to Gibbs Free Energy 0.154913 Eh
Sum of electronic and zero-point Energies -954.483485 Eh
Sum of electronic and thermal Energies -954.469786 Eh
Sum of electronic and thermal Enthalpies -954.468842 Eh
Sum of electronic and thermal Free Energies -954.525300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0468 -4.0260 0.2077 4.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4506 -100.9699 -87.9573 2.9789 2.9010 -1.6685

Report data Creative Commons License
This HTML file Creative Commons License