GENERAL INFO

Title: 000066349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39480
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: -609.775294290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5222 -1.4712 1.1593 3.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4868 -61.8645 -69.1702 8.7195 9.9403 -1.9140

JOB |

Energies

Energy Value Units
SCF Done: -609.775281290 Eh
Zero-point correction 0.145192 Eh
Thermal correction to Energy 0.156424 Eh
Thermal correction to Enthalpy 0.157369 Eh
Thermal correction to Gibbs Free Energy 0.104937 Eh
Sum of electronic and zero-point Energies -609.630089 Eh
Sum of electronic and thermal Energies -609.618857 Eh
Sum of electronic and thermal Enthalpies -609.617913 Eh
Sum of electronic and thermal Free Energies -609.670344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5259 1.3304 1.3112 3.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8614 -62.3891 -68.7470 9.9551 -8.7924 2.8128

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