GENERAL INFO

Title: 000070325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47187
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: -609.724237313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4330 1.9187 -0.3223 5.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5896 -67.9576 -71.7168 3.1027 -0.2558 -0.3081

JOB |

Energies

Energy Value Units
SCF Done: -609.724210161 Eh
Zero-point correction 0.145947 Eh
Thermal correction to Energy 0.157224 Eh
Thermal correction to Enthalpy 0.158169 Eh
Thermal correction to Gibbs Free Energy 0.108270 Eh
Sum of electronic and zero-point Energies -609.578263 Eh
Sum of electronic and thermal Energies -609.566986 Eh
Sum of electronic and thermal Enthalpies -609.566042 Eh
Sum of electronic and thermal Free Energies -609.615940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5408 1.6138 0.0093 5.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7975 -68.0714 -71.7380 -3.4586 0.0130 -0.0257

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