GENERAL INFO

Title: 000069199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42543
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: -609.820962128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1221 1.0413 0.1175 2.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1236 -73.8475 -68.2792 8.6207 1.8382 0.7653

JOB |

Energies

Energy Value Units
SCF Done: -609.820946945 Eh
Zero-point correction 0.147853 Eh
Thermal correction to Energy 0.158557 Eh
Thermal correction to Enthalpy 0.159501 Eh
Thermal correction to Gibbs Free Energy 0.111178 Eh
Sum of electronic and zero-point Energies -609.673094 Eh
Sum of electronic and thermal Energies -609.662390 Eh
Sum of electronic and thermal Enthalpies -609.661446 Eh
Sum of electronic and thermal Free Energies -609.709769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0431 -1.1733 -0.2218 2.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8170 -71.6102 -69.0222 9.8824 1.0152 -1.7403

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