GENERAL INFO

Title: 000086834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -611.914766999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3743 2.5582 1.8934 3.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1287 -76.8850 -76.5847 3.5140 5.7641 -5.1276

JOB |

Energies

Energy Value Units
SCF Done: -611.914750255 Eh
Zero-point correction 0.176284 Eh
Thermal correction to Energy 0.188522 Eh
Thermal correction to Enthalpy 0.189466 Eh
Thermal correction to Gibbs Free Energy 0.135862 Eh
Sum of electronic and zero-point Energies -611.738466 Eh
Sum of electronic and thermal Energies -611.726229 Eh
Sum of electronic and thermal Enthalpies -611.725284 Eh
Sum of electronic and thermal Free Energies -611.778888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2760 0.1425 -3.1893 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7139 -71.7034 -82.2923 2.2838 5.2233 -0.5040

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