GENERAL INFO

Title: 000095775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60667
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: -609.815590352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0115 0.1084 -0.7885 4.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8940 -62.2881 -69.2529 10.6140 -1.6133 0.2881

JOB |

Energies

Energy Value Units
SCF Done: -609.815580938 Eh
Zero-point correction 0.145851 Eh
Thermal correction to Energy 0.157395 Eh
Thermal correction to Enthalpy 0.158340 Eh
Thermal correction to Gibbs Free Energy 0.108069 Eh
Sum of electronic and zero-point Energies -609.669730 Eh
Sum of electronic and thermal Energies -609.658186 Eh
Sum of electronic and thermal Enthalpies -609.657241 Eh
Sum of electronic and thermal Free Energies -609.707511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0619 -0.2369 0.4123 4.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7245 -62.0420 -69.4224 -10.3066 1.8656 1.7810

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