GENERAL INFO

Title: 000089400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58081
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: -611.951424079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2428 -1.0191 0.0372 3.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0444 -70.7065 -79.6125 -10.7789 -0.1605 0.1869

JOB |

Energies

Energy Value Units
SCF Done: -611.951425463 Eh
Zero-point correction 0.176071 Eh
Thermal correction to Energy 0.188714 Eh
Thermal correction to Enthalpy 0.189658 Eh
Thermal correction to Gibbs Free Energy 0.135875 Eh
Sum of electronic and zero-point Energies -611.775354 Eh
Sum of electronic and thermal Energies -611.762712 Eh
Sum of electronic and thermal Enthalpies -611.761768 Eh
Sum of electronic and thermal Free Energies -611.815551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2314 -1.0555 -0.0088 3.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9494 -70.9124 -79.6128 10.3868 -0.0307 -0.0336

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