GENERAL INFO

Title: 000090429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -647.843822653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6549 0.9703 1.0646 4.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6477 -73.4201 -74.8491 -4.9162 -3.3545 1.3341

JOB |

Energies

Energy Value Units
SCF Done: -647.843809320 Eh
Zero-point correction 0.152086 Eh
Thermal correction to Energy 0.164368 Eh
Thermal correction to Enthalpy 0.165312 Eh
Thermal correction to Gibbs Free Energy 0.111979 Eh
Sum of electronic and zero-point Energies -647.691724 Eh
Sum of electronic and thermal Energies -647.679441 Eh
Sum of electronic and thermal Enthalpies -647.678497 Eh
Sum of electronic and thermal Free Energies -647.731830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7070 1.2604 -0.0051 4.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0969 -72.2669 -75.6503 5.9601 -0.0163 -0.0321

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