GENERAL INFO

Title: 000107277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -763.154698475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9820 3.5949 -1.3290 4.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1648 -61.4433 -70.3060 8.4596 2.9438 2.0223

JOB |

Energies

Energy Value Units
SCF Done: -763.154720019 Eh
Zero-point correction 0.140860 Eh
Thermal correction to Energy 0.150667 Eh
Thermal correction to Enthalpy 0.151611 Eh
Thermal correction to Gibbs Free Energy 0.104146 Eh
Sum of electronic and zero-point Energies -763.013860 Eh
Sum of electronic and thermal Energies -763.004053 Eh
Sum of electronic and thermal Enthalpies -763.003109 Eh
Sum of electronic and thermal Free Energies -763.050574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0382 -3.6409 -1.0469 4.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8219 -61.5094 -69.4721 6.0435 -3.5471 -3.9173

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