GENERAL INFO

Title: 000082628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -649.078510355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4899 -3.8684 0.2846 4.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6346 -77.1084 -77.8331 2.6036 1.0622 0.0509

JOB |

Energies

Energy Value Units
SCF Done: -649.078495754 Eh
Zero-point correction 0.175773 Eh
Thermal correction to Energy 0.187911 Eh
Thermal correction to Enthalpy 0.188855 Eh
Thermal correction to Gibbs Free Energy 0.137249 Eh
Sum of electronic and zero-point Energies -648.902723 Eh
Sum of electronic and thermal Energies -648.890585 Eh
Sum of electronic and thermal Enthalpies -648.889641 Eh
Sum of electronic and thermal Free Energies -648.941247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5005 -3.8721 0.0002 4.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7388 -77.1352 -77.9048 2.7342 -0.0144 0.0193

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