GENERAL INFO

Title: 000119189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 6 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: -1487.65512064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5904 -3.3035 -1.1014 3.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2888 -125.2727 -117.5526 -16.7099 -13.1889 -10.6923

JOB |

Energies

Energy Value Units
SCF Done: -1487.65512401 Eh
Zero-point correction 0.296027 Eh
Thermal correction to Energy 0.316573 Eh
Thermal correction to Enthalpy 0.317517 Eh
Thermal correction to Gibbs Free Energy 0.246593 Eh
Sum of electronic and zero-point Energies -1487.359097 Eh
Sum of electronic and thermal Energies -1487.338551 Eh
Sum of electronic and thermal Enthalpies -1487.337607 Eh
Sum of electronic and thermal Free Energies -1487.408531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5751 3.2753 1.1900 3.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0700 -124.3362 -119.3184 15.0003 13.0673 -11.5747

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