GENERAL INFO

Title: 000100341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81601
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: -609.766554277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9851 4.9418 -0.9497 7.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9053 -68.7238 -64.9325 6.1134 4.7129 0.9499

JOB |

Energies

Energy Value Units
SCF Done: -609.766552835 Eh
Zero-point correction 0.147996 Eh
Thermal correction to Energy 0.158235 Eh
Thermal correction to Enthalpy 0.159180 Eh
Thermal correction to Gibbs Free Energy 0.112432 Eh
Sum of electronic and zero-point Energies -609.618557 Eh
Sum of electronic and thermal Energies -609.608317 Eh
Sum of electronic and thermal Enthalpies -609.607373 Eh
Sum of electronic and thermal Free Energies -609.654121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9085 5.0336 0.8627 7.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1890 -68.2245 -65.1527 -6.4892 5.0201 -0.7395

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