GENERAL INFO

Title: 000287064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O4
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: -609.807825659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5562 -4.8016 -0.0002 5.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5216 -68.9174 -71.5658 3.8036 0.0013 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -609.807827511 Eh
Zero-point correction 0.146873 Eh
Thermal correction to Energy 0.158445 Eh
Thermal correction to Enthalpy 0.159390 Eh
Thermal correction to Gibbs Free Energy 0.109071 Eh
Sum of electronic and zero-point Energies -609.660955 Eh
Sum of electronic and thermal Energies -609.649382 Eh
Sum of electronic and thermal Enthalpies -609.648438 Eh
Sum of electronic and thermal Free Energies -609.698757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5374 -4.8076 -0.0002 5.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4258 -69.0479 -71.5658 4.0506 0.0017 0.0008

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