GENERAL INFO

Title: 000075787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47803
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: -609.793085227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4132 -2.2839 0.0522 4.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5065 -55.4735 -71.7575 7.6091 0.1451 0.0960

JOB |

Energies

Energy Value Units
SCF Done: -609.793085019 Eh
Zero-point correction 0.146864 Eh
Thermal correction to Energy 0.158154 Eh
Thermal correction to Enthalpy 0.159098 Eh
Thermal correction to Gibbs Free Energy 0.109124 Eh
Sum of electronic and zero-point Energies -609.646221 Eh
Sum of electronic and thermal Energies -609.634931 Eh
Sum of electronic and thermal Enthalpies -609.633987 Eh
Sum of electronic and thermal Free Energies -609.683961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3862 2.3360 0.0104 4.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8899 -55.2905 -71.7537 -7.4365 -0.0165 0.0030

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