GENERAL INFO

Title: 000075231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49216
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: -609.820752069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1470 4.0064 0.1712 4.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9000 -70.4678 -71.6893 0.1333 -0.3735 -0.0831

JOB |

Energies

Energy Value Units
SCF Done: -609.820740732 Eh
Zero-point correction 0.147880 Eh
Thermal correction to Energy 0.158631 Eh
Thermal correction to Enthalpy 0.159575 Eh
Thermal correction to Gibbs Free Energy 0.111479 Eh
Sum of electronic and zero-point Energies -609.672861 Eh
Sum of electronic and thermal Energies -609.662110 Eh
Sum of electronic and thermal Enthalpies -609.661166 Eh
Sum of electronic and thermal Free Energies -609.709262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2054 -3.9783 0.0053 4.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9050 -70.7280 -71.6911 0.4424 0.0144 0.0067

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