GENERAL INFO

Title: 000076277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -802.444640734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4171 -1.0348 0.7641 1.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5545 -68.6791 -72.5324 -4.7096 2.7868 6.1885

JOB |

Energies

Energy Value Units
SCF Done: -802.444647598 Eh
Zero-point correction 0.171651 Eh
Thermal correction to Energy 0.184327 Eh
Thermal correction to Enthalpy 0.185271 Eh
Thermal correction to Gibbs Free Energy 0.131260 Eh
Sum of electronic and zero-point Energies -802.272996 Eh
Sum of electronic and thermal Energies -802.260321 Eh
Sum of electronic and thermal Enthalpies -802.259376 Eh
Sum of electronic and thermal Free Energies -802.313387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6226 0.0074 1.0135 1.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4083 -64.5780 -78.3110 -0.0289 -1.5590 -0.0642

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