GENERAL INFO

Title: 000105764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2
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: -498.725119804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9807 -3.6628 0.2942 4.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3020 -59.1297 -67.1605 -13.9076 0.8640 -0.6771

JOB |

Energies

Energy Value Units
SCF Done: -498.725129314 Eh
Zero-point correction 0.165376 Eh
Thermal correction to Energy 0.176218 Eh
Thermal correction to Enthalpy 0.177162 Eh
Thermal correction to Gibbs Free Energy 0.127616 Eh
Sum of electronic and zero-point Energies -498.559754 Eh
Sum of electronic and thermal Energies -498.548911 Eh
Sum of electronic and thermal Enthalpies -498.547967 Eh
Sum of electronic and thermal Free Energies -498.597514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9555 -3.6881 0.0020 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9570 -59.4279 -67.2203 -13.8829 -0.0203 -0.0035

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