GENERAL INFO

Title: 000012575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10813
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: -609.808460740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1601 -3.9623 -1.2175 5.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3270 -71.4008 -71.3617 -1.8287 1.2498 0.2096

JOB |

Energies

Energy Value Units
SCF Done: -609.808456399 Eh
Zero-point correction 0.147691 Eh
Thermal correction to Energy 0.158826 Eh
Thermal correction to Enthalpy 0.159771 Eh
Thermal correction to Gibbs Free Energy 0.110647 Eh
Sum of electronic and zero-point Energies -609.660765 Eh
Sum of electronic and thermal Energies -609.649630 Eh
Sum of electronic and thermal Enthalpies -609.648686 Eh
Sum of electronic and thermal Free Energies -609.697809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1603 -4.1448 0.0093 5.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5028 -70.7512 -71.5948 1.3172 0.0357 -0.0014

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