GENERAL INFO

Title: 000006688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 4
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: -838.164910124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9012 -0.7752 0.0002 1.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1669 -114.9227 -105.2862 -12.1059 0.0015 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -838.164918145 Eh
Zero-point correction 0.183256 Eh
Thermal correction to Energy 0.196565 Eh
Thermal correction to Enthalpy 0.197509 Eh
Thermal correction to Gibbs Free Energy 0.143509 Eh
Sum of electronic and zero-point Energies -837.981662 Eh
Sum of electronic and thermal Energies -837.968353 Eh
Sum of electronic and thermal Enthalpies -837.967409 Eh
Sum of electronic and thermal Free Energies -838.021409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9166 -0.7569 -0.0002 1.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7867 -115.3951 -105.2862 11.1183 0.0014 0.0012

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