GENERAL INFO

Title: 000151197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 9 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: -1253.53775603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7525 -2.6907 -1.9097 4.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1627 -112.2780 -102.4583 4.9937 7.5645 -5.2852

JOB |

Energies

Energy Value Units
SCF Done: -1253.53775484 Eh
Zero-point correction 0.209005 Eh
Thermal correction to Energy 0.228649 Eh
Thermal correction to Enthalpy 0.229593 Eh
Thermal correction to Gibbs Free Energy 0.158522 Eh
Sum of electronic and zero-point Energies -1253.328750 Eh
Sum of electronic and thermal Energies -1253.309106 Eh
Sum of electronic and thermal Enthalpies -1253.308161 Eh
Sum of electronic and thermal Free Energies -1253.379233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6195 -2.9795 1.6505 4.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5868 -113.3192 -100.4494 -5.3300 6.8194 3.2248

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