GENERAL INFO

Title: 000258361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9O2P
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: -953.452933975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.9617 -0.9997 4.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7067 -103.2104 -97.8161 -0.0005 -0.0003 -5.4006

JOB |

Energies

Energy Value Units
SCF Done: -953.452942668 Eh
Zero-point correction 0.174255 Eh
Thermal correction to Energy 0.186014 Eh
Thermal correction to Enthalpy 0.186958 Eh
Thermal correction to Gibbs Free Energy 0.135926 Eh
Sum of electronic and zero-point Energies -953.278687 Eh
Sum of electronic and thermal Energies -953.266929 Eh
Sum of electronic and thermal Enthalpies -953.265984 Eh
Sum of electronic and thermal Free Energies -953.317017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.9013 1.2143 4.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7066 -101.2422 -98.5736 0.0000 0.0000 5.6961

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