GENERAL INFO

Title: 000290140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9O3P
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: -800.286530785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7986 -2.9723 3.7319 5.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5466 -66.6904 -69.5906 -12.4487 2.5726 8.2617

JOB |

Energies

Energy Value Units
SCF Done: -800.286521296 Eh
Zero-point correction 0.142198 Eh
Thermal correction to Energy 0.152509 Eh
Thermal correction to Enthalpy 0.153453 Eh
Thermal correction to Gibbs Free Energy 0.106232 Eh
Sum of electronic and zero-point Energies -800.144323 Eh
Sum of electronic and thermal Energies -800.134013 Eh
Sum of electronic and thermal Enthalpies -800.133069 Eh
Sum of electronic and thermal Free Energies -800.180289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6008 2.4186 4.1932 5.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3125 -64.1877 -71.4726 -12.1426 -4.0277 -6.6260

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