GENERAL INFO

Title: 000011958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 3
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: -534.613742635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3674 1.6183 0.6140 2.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2349 -69.9276 -64.2888 -11.4750 -1.9187 -2.8827

JOB |

Energies

Energy Value Units
SCF Done: -534.613770806 Eh
Zero-point correction 0.141316 Eh
Thermal correction to Energy 0.152186 Eh
Thermal correction to Enthalpy 0.153131 Eh
Thermal correction to Gibbs Free Energy 0.104416 Eh
Sum of electronic and zero-point Energies -534.472455 Eh
Sum of electronic and thermal Energies -534.461584 Eh
Sum of electronic and thermal Enthalpies -534.460640 Eh
Sum of electronic and thermal Free Energies -534.509355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3649 1.7326 0.0065 2.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8003 -70.8688 -63.4265 -11.3715 0.0405 -0.0004

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