GENERAL INFO

Title: 000119035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89303
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: -609.757179785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8189 1.3594 -1.1632 2.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1268 -78.8365 -68.6833 15.2815 0.4578 2.6738

JOB |

Energies

Energy Value Units
SCF Done: -609.757191321 Eh
Zero-point correction 0.145173 Eh
Thermal correction to Energy 0.157304 Eh
Thermal correction to Enthalpy 0.158248 Eh
Thermal correction to Gibbs Free Energy 0.106205 Eh
Sum of electronic and zero-point Energies -609.612018 Eh
Sum of electronic and thermal Energies -609.599887 Eh
Sum of electronic and thermal Enthalpies -609.598943 Eh
Sum of electronic and thermal Free Energies -609.650987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9227 -1.5189 0.7120 2.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0429 -78.6300 -68.8089 -15.0389 -2.2197 -0.6268

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