GENERAL INFO

Title: 000008468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -609.797895560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1722 3.7406 1.7991 4.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5339 -64.5927 -71.5562 -1.6420 3.6305 -1.9063

JOB |

Energies

Energy Value Units
SCF Done: -609.797889307 Eh
Zero-point correction 0.146816 Eh
Thermal correction to Energy 0.158279 Eh
Thermal correction to Enthalpy 0.159223 Eh
Thermal correction to Gibbs Free Energy 0.109057 Eh
Sum of electronic and zero-point Energies -609.651073 Eh
Sum of electronic and thermal Energies -609.639610 Eh
Sum of electronic and thermal Enthalpies -609.638666 Eh
Sum of electronic and thermal Free Energies -609.688832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0178 3.9761 1.4380 4.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8237 -64.5200 -71.8949 -0.8802 2.9550 -2.1673

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