GENERAL INFO

Title: 000255786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20O4P2
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: -1299.26780179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0053 -0.0001 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4621 -93.5398 -111.3147 1.7305 -56.6471 0.5498

JOB |

Energies

Energy Value Units
SCF Done: -1299.26779313 Eh
Zero-point correction 0.276151 Eh
Thermal correction to Energy 0.296418 Eh
Thermal correction to Enthalpy 0.297362 Eh
Thermal correction to Gibbs Free Energy 0.223117 Eh
Sum of electronic and zero-point Energies -1298.991642 Eh
Sum of electronic and thermal Energies -1298.971375 Eh
Sum of electronic and thermal Enthalpies -1298.970431 Eh
Sum of electronic and thermal Free Energies -1299.044676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0053 -0.0001 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9578 -93.5233 -112.8356 0.2441 57.0120 -0.0775

Report data Creative Commons License
This HTML file Creative Commons License