GENERAL INFO

Title: 000079720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -610.985901488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2644 0.0012 -2.1990 2.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8395 -90.6277 -65.3815 -0.0023 0.8939 -0.0151

JOB |

Energies

Energy Value Units
SCF Done: -610.985849091 Eh
Zero-point correction 0.168198 Eh
Thermal correction to Energy 0.179823 Eh
Thermal correction to Enthalpy 0.180767 Eh
Thermal correction to Gibbs Free Energy 0.131082 Eh
Sum of electronic and zero-point Energies -610.817651 Eh
Sum of electronic and thermal Energies -610.806026 Eh
Sum of electronic and thermal Enthalpies -610.805082 Eh
Sum of electronic and thermal Free Energies -610.854767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1486 0.0002 2.2620 2.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0797 -90.6281 -65.8892 0.0019 0.9454 0.0049

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