GENERAL INFO

Title: 000228584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135385
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: -609.773551252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2219 2.0885 1.6539 4.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6025 -68.2241 -75.1744 0.8521 6.2859 -1.8909

JOB |

Energies

Energy Value Units
SCF Done: -609.773547200 Eh
Zero-point correction 0.145883 Eh
Thermal correction to Energy 0.157749 Eh
Thermal correction to Enthalpy 0.158693 Eh
Thermal correction to Gibbs Free Energy 0.105194 Eh
Sum of electronic and zero-point Energies -609.627665 Eh
Sum of electronic and thermal Energies -609.615798 Eh
Sum of electronic and thermal Enthalpies -609.614854 Eh
Sum of electronic and thermal Free Energies -609.668353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2564 -1.3405 -2.2532 4.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8095 -68.3323 -74.9825 1.8703 -6.3995 0.6398

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