GENERAL INFO

Title: 000007979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 6
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: -996.722781580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0320 -4.0650 -0.0074 4.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5091 -95.8910 -122.6657 -0.0940 12.0920 -0.1260

JOB |

Energies

Energy Value Units
SCF Done: -996.722829011 Eh
Zero-point correction 0.340863 Eh
Thermal correction to Energy 0.363631 Eh
Thermal correction to Enthalpy 0.364575 Eh
Thermal correction to Gibbs Free Energy 0.284814 Eh
Sum of electronic and zero-point Energies -996.381966 Eh
Sum of electronic and thermal Energies -996.359198 Eh
Sum of electronic and thermal Enthalpies -996.358254 Eh
Sum of electronic and thermal Free Energies -996.438015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4801 4.0359 0.0141 4.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7689 -96.8007 -121.9411 3.5805 -11.9594 1.4266

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