GENERAL INFO

Title: 000096632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -955.089234693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5269 -0.7571 2.2001 2.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1203 -78.1172 -99.4809 3.9498 3.9137 0.8444

JOB |

Energies

Energy Value Units
SCF Done: -955.089226218 Eh
Zero-point correction 0.222422 Eh
Thermal correction to Energy 0.239425 Eh
Thermal correction to Enthalpy 0.240369 Eh
Thermal correction to Gibbs Free Energy 0.173870 Eh
Sum of electronic and zero-point Energies -954.866804 Eh
Sum of electronic and thermal Energies -954.849801 Eh
Sum of electronic and thermal Enthalpies -954.848857 Eh
Sum of electronic and thermal Free Energies -954.915356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8058 -0.6948 -2.1348 2.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8854 -79.0483 -98.5775 -0.0988 4.6593 -0.1788

Report data Creative Commons License
This HTML file Creative Commons License