GENERAL INFO

Title: 000000328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5148
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: -609.802760759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7405 2.5262 2.9076 3.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7093 -70.7361 -64.1533 -0.4060 1.6195 6.2210

JOB |

Energies

Energy Value Units
SCF Done: -609.802761957 Eh
Zero-point correction 0.147043 Eh
Thermal correction to Energy 0.158167 Eh
Thermal correction to Enthalpy 0.159111 Eh
Thermal correction to Gibbs Free Energy 0.108865 Eh
Sum of electronic and zero-point Energies -609.655719 Eh
Sum of electronic and thermal Energies -609.644595 Eh
Sum of electronic and thermal Enthalpies -609.643651 Eh
Sum of electronic and thermal Free Energies -609.693897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4240 -3.8969 0.1387 3.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8657 -60.9218 -74.1289 -0.6984 -1.4069 1.8322

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