GENERAL INFO

Title: 000075956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 4 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: -957.523437158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5731 0.0201 2.4643 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0200 -71.6216 -99.0268 -0.0893 -3.0833 -0.0927

JOB |

Energies

Energy Value Units
SCF Done: -957.523430468 Eh
Zero-point correction 0.267483 Eh
Thermal correction to Energy 0.285333 Eh
Thermal correction to Enthalpy 0.286277 Eh
Thermal correction to Gibbs Free Energy 0.217145 Eh
Sum of electronic and zero-point Energies -957.255947 Eh
Sum of electronic and thermal Energies -957.238097 Eh
Sum of electronic and thermal Enthalpies -957.237153 Eh
Sum of electronic and thermal Free Energies -957.306285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5313 -0.0169 -2.4906 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0894 -71.6228 -98.9061 -0.1596 -2.8822 -0.0371

Report data Creative Commons License
This HTML file Creative Commons License