GENERAL INFO

Title: 000007873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 7 P 2
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: -1524.72558382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0009 5.1007 5.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3573 -120.5169 -107.2218 7.7987 -0.0012 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1524.72547713 Eh
Zero-point correction 0.289872 Eh
Thermal correction to Energy 0.314310 Eh
Thermal correction to Enthalpy 0.315255 Eh
Thermal correction to Gibbs Free Energy 0.229830 Eh
Sum of electronic and zero-point Energies -1524.435605 Eh
Sum of electronic and thermal Energies -1524.411167 Eh
Sum of electronic and thermal Enthalpies -1524.410223 Eh
Sum of electronic and thermal Free Energies -1524.495647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.1017 -0.0001 5.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0329 -108.6881 -118.8412 -0.0001 -8.9460 0.0000

Report data Creative Commons License
This HTML file Creative Commons License