GENERAL INFO

Title: 000070121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -802.682144523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5021 -5.1225 0.0022 6.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1097 -69.1484 -71.5267 -10.7818 0.0048 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -802.682140910 Eh
Zero-point correction 0.187149 Eh
Thermal correction to Energy 0.199264 Eh
Thermal correction to Enthalpy 0.200208 Eh
Thermal correction to Gibbs Free Energy 0.149866 Eh
Sum of electronic and zero-point Energies -802.494991 Eh
Sum of electronic and thermal Energies -802.482877 Eh
Sum of electronic and thermal Enthalpies -802.481933 Eh
Sum of electronic and thermal Free Energies -802.532275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3539 5.2490 0.0000 6.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5417 -70.0998 -71.5266 10.3850 0.0000 0.0001

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