GENERAL INFO

Title: 000085084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1033.40561975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3698 5.5110 -3.0098 6.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5688 -109.5426 -105.9383 6.6923 -3.9124 2.7186

JOB |

Energies

Energy Value Units
SCF Done: -1033.40562320 Eh
Zero-point correction 0.267217 Eh
Thermal correction to Energy 0.283808 Eh
Thermal correction to Enthalpy 0.284752 Eh
Thermal correction to Gibbs Free Energy 0.221914 Eh
Sum of electronic and zero-point Energies -1033.138406 Eh
Sum of electronic and thermal Energies -1033.121815 Eh
Sum of electronic and thermal Enthalpies -1033.120871 Eh
Sum of electronic and thermal Free Energies -1033.183709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3969 5.7016 2.6158 6.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0418 -109.1692 -105.8680 -5.8768 -2.7311 -2.5869

Report data Creative Commons License
This HTML file Creative Commons License