GENERAL INFO

Title: 000082400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 12 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: -1820.77576975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9810 3.2676 -0.3902 5.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0230 -132.7142 -134.5830 -11.6915 14.0619 -6.3019

JOB |

Energies

Energy Value Units
SCF Done: -1820.77575197 Eh
Zero-point correction 0.234823 Eh
Thermal correction to Energy 0.257188 Eh
Thermal correction to Enthalpy 0.258132 Eh
Thermal correction to Gibbs Free Energy 0.184942 Eh
Sum of electronic and zero-point Energies -1820.540929 Eh
Sum of electronic and thermal Energies -1820.518564 Eh
Sum of electronic and thermal Enthalpies -1820.517620 Eh
Sum of electronic and thermal Free Energies -1820.590810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0872 -0.6852 -0.5759 5.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6518 -130.1225 -131.1984 2.4375 -8.6100 13.3299

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