GENERAL INFO

Title: 000016523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12361
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: -609.822294929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3782 1.3394 0.0170 1.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7652 -72.1775 -71.5994 11.3895 -0.2003 -0.3342

JOB |

Energies

Energy Value Units
SCF Done: -609.822289514 Eh
Zero-point correction 0.147499 Eh
Thermal correction to Energy 0.158493 Eh
Thermal correction to Enthalpy 0.159437 Eh
Thermal correction to Gibbs Free Energy 0.110705 Eh
Sum of electronic and zero-point Energies -609.674791 Eh
Sum of electronic and thermal Energies -609.663796 Eh
Sum of electronic and thermal Enthalpies -609.662852 Eh
Sum of electronic and thermal Free Energies -609.711584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4064 -1.3312 0.0064 1.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3475 -72.6444 -71.5955 -10.8498 0.0107 -0.0017

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