GENERAL INFO

Title: 000070104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 O 1 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: -611.918791286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1813 -0.1449 3.6050 5.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2442 -46.1422 -53.9542 -1.0238 -8.1286 -0.6751

JOB |

Energies

Energy Value Units
SCF Done: -611.918768670 Eh
Zero-point correction 0.128726 Eh
Thermal correction to Energy 0.136837 Eh
Thermal correction to Enthalpy 0.137782 Eh
Thermal correction to Gibbs Free Energy 0.096121 Eh
Sum of electronic and zero-point Energies -611.790042 Eh
Sum of electronic and thermal Energies -611.781931 Eh
Sum of electronic and thermal Enthalpies -611.780987 Eh
Sum of electronic and thermal Free Energies -611.822647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8765 -0.5925 3.8888 5.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8159 -46.1728 -55.5921 0.0926 -7.7009 0.5029

Report data Creative Commons License
This HTML file Creative Commons License