GENERAL INFO

Title: 000038336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24954
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: -1033.41914764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2021 2.6493 -3.6220 4.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3363 -105.0795 -108.6013 -7.1374 1.7971 -1.7509

JOB |

Energies

Energy Value Units
SCF Done: -1033.41907694 Eh
Zero-point correction 0.265777 Eh
Thermal correction to Energy 0.282565 Eh
Thermal correction to Enthalpy 0.283509 Eh
Thermal correction to Gibbs Free Energy 0.222019 Eh
Sum of electronic and zero-point Energies -1033.153300 Eh
Sum of electronic and thermal Energies -1033.136512 Eh
Sum of electronic and thermal Enthalpies -1033.135568 Eh
Sum of electronic and thermal Free Energies -1033.197058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9333 2.8414 3.6299 4.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3368 -105.1003 -109.0259 6.2940 0.1659 1.3494

Report data Creative Commons License
This HTML file Creative Commons License