GENERAL INFO

Title: 000068481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43470
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: -498.738190055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2861 2.1017 -0.0021 3.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4916 -59.0613 -67.2470 11.7538 -0.0028 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -498.738151686 Eh
Zero-point correction 0.166415 Eh
Thermal correction to Energy 0.176158 Eh
Thermal correction to Enthalpy 0.177102 Eh
Thermal correction to Gibbs Free Energy 0.131590 Eh
Sum of electronic and zero-point Energies -498.571737 Eh
Sum of electronic and thermal Energies -498.561994 Eh
Sum of electronic and thermal Enthalpies -498.561050 Eh
Sum of electronic and thermal Free Energies -498.606562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5877 2.9188 0.0021 3.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4336 -64.7008 -67.2474 -9.4042 -0.0019 -0.0049

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