GENERAL INFO

Title: 000015295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 O 3 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: -799.111473891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2084 -1.3835 0.0000 1.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1701 -67.2671 -67.8256 -7.3119 -0.0005 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -799.111475187 Eh
Zero-point correction 0.120036 Eh
Thermal correction to Energy 0.129717 Eh
Thermal correction to Enthalpy 0.130662 Eh
Thermal correction to Gibbs Free Energy 0.083998 Eh
Sum of electronic and zero-point Energies -798.991439 Eh
Sum of electronic and thermal Energies -798.981758 Eh
Sum of electronic and thermal Enthalpies -798.980814 Eh
Sum of electronic and thermal Free Energies -799.027477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1962 -1.3942 0.0000 1.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2454 -67.4801 -67.8256 6.7316 -0.0006 -0.0005

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