GENERAL INFO

Title: 000122903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91721
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: -609.790150878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1326 -1.8774 -0.4553 2.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0080 -84.4494 -74.5953 4.0659 4.5096 3.1128

JOB |

Energies

Energy Value Units
SCF Done: -609.790194886 Eh
Zero-point correction 0.144623 Eh
Thermal correction to Energy 0.156503 Eh
Thermal correction to Enthalpy 0.157447 Eh
Thermal correction to Gibbs Free Energy 0.106204 Eh
Sum of electronic and zero-point Energies -609.645572 Eh
Sum of electronic and thermal Energies -609.633692 Eh
Sum of electronic and thermal Enthalpies -609.632748 Eh
Sum of electronic and thermal Free Energies -609.683991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9919 1.9458 0.4952 2.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6236 -83.4099 -74.5104 -7.1523 -2.6521 2.8929

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