GENERAL INFO

Title: 000295568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13O2P
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: -841.705159072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1978 -0.3743 1.4443 1.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6986 -77.8158 -79.3023 -4.8625 3.8885 -0.4086

JOB |

Energies

Energy Value Units
SCF Done: -841.705102472 Eh
Zero-point correction 0.198707 Eh
Thermal correction to Energy 0.213297 Eh
Thermal correction to Enthalpy 0.214241 Eh
Thermal correction to Gibbs Free Energy 0.154733 Eh
Sum of electronic and zero-point Energies -841.506396 Eh
Sum of electronic and thermal Energies -841.491806 Eh
Sum of electronic and thermal Enthalpies -841.490861 Eh
Sum of electronic and thermal Free Energies -841.550370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2387 -0.9018 1.1456 1.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4239 -77.3376 -78.9870 -5.8763 1.3932 -0.1178

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