GENERAL INFO

Title: 000023600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -991.922008654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0090 0.0005 0.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6850 -112.4096 -109.8777 0.4321 -4.6559 0.0405

JOB |

Energies

Energy Value Units
SCF Done: -991.922007012 Eh
Zero-point correction 0.255337 Eh
Thermal correction to Energy 0.274751 Eh
Thermal correction to Enthalpy 0.275695 Eh
Thermal correction to Gibbs Free Energy 0.202721 Eh
Sum of electronic and zero-point Energies -991.666670 Eh
Sum of electronic and thermal Energies -991.647256 Eh
Sum of electronic and thermal Enthalpies -991.646312 Eh
Sum of electronic and thermal Free Energies -991.719286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0090 0.0005 0.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5089 -112.4032 -110.0581 -0.0003 -5.4363 -0.0171

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