GENERAL INFO

Title: 000068074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40691
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: -609.829579226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3962 -3.3551 0.2141 4.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9843 -68.9362 -71.6881 0.8014 0.6152 -0.5721

JOB |

Energies

Energy Value Units
SCF Done: -609.829561822 Eh
Zero-point correction 0.146688 Eh
Thermal correction to Energy 0.157759 Eh
Thermal correction to Enthalpy 0.158703 Eh
Thermal correction to Gibbs Free Energy 0.109428 Eh
Sum of electronic and zero-point Energies -609.682873 Eh
Sum of electronic and thermal Energies -609.671803 Eh
Sum of electronic and thermal Enthalpies -609.670859 Eh
Sum of electronic and thermal Free Energies -609.720134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4667 3.3101 0.0645 4.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7962 -68.6810 -71.8035 -0.6386 -0.2671 -0.0079

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