GENERAL INFO

Title: 000009984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7935
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: -611.915353879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4922 1.3211 -1.3191 6.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9866 -62.5671 -79.2502 9.6031 -5.5385 0.2314

JOB |

Energies

Energy Value Units
SCF Done: -611.915351164 Eh
Zero-point correction 0.174778 Eh
Thermal correction to Energy 0.187657 Eh
Thermal correction to Enthalpy 0.188601 Eh
Thermal correction to Gibbs Free Energy 0.134856 Eh
Sum of electronic and zero-point Energies -611.740574 Eh
Sum of electronic and thermal Energies -611.727694 Eh
Sum of electronic and thermal Enthalpies -611.726750 Eh
Sum of electronic and thermal Free Energies -611.780495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4793 1.5942 1.0552 6.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5460 -61.7719 -79.7088 -8.9287 -5.3247 -1.1198

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