GENERAL INFO

Title: 000115865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93709
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: -1524.72419872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -6.2396 -0.0021 6.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9414 -117.2983 -112.4674 -0.0028 8.5246 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1524.72414232 Eh
Zero-point correction 0.289145 Eh
Thermal correction to Energy 0.313295 Eh
Thermal correction to Enthalpy 0.314239 Eh
Thermal correction to Gibbs Free Energy 0.232441 Eh
Sum of electronic and zero-point Energies -1524.434998 Eh
Sum of electronic and thermal Energies -1524.410847 Eh
Sum of electronic and thermal Enthalpies -1524.409903 Eh
Sum of electronic and thermal Free Energies -1524.491701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -6.2398 -0.0001 6.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2799 -116.3653 -113.1293 -0.0001 8.7471 -0.0003

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