GENERAL INFO

Title: 000078636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -880.969411675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8948 1.3750 2.7576 3.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8380 -84.8067 -89.7817 -1.9287 -4.1503 -5.0922

JOB |

Energies

Energy Value Units
SCF Done: -880.969369789 Eh
Zero-point correction 0.227040 Eh
Thermal correction to Energy 0.241922 Eh
Thermal correction to Enthalpy 0.242866 Eh
Thermal correction to Gibbs Free Energy 0.185738 Eh
Sum of electronic and zero-point Energies -880.742330 Eh
Sum of electronic and thermal Energies -880.727447 Eh
Sum of electronic and thermal Enthalpies -880.726503 Eh
Sum of electronic and thermal Free Energies -880.783632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8002 2.9123 1.1666 3.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7033 -92.1631 -82.5198 -3.0962 -1.2373 -3.0251

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