GENERAL INFO

Title: 000011897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6839
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: -498.788750993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2803 0.6380 0.1349 2.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1263 -60.7316 -67.1542 5.4229 0.0079 0.2161

JOB |

Energies

Energy Value Units
SCF Done: -498.788753209 Eh
Zero-point correction 0.166621 Eh
Thermal correction to Energy 0.177451 Eh
Thermal correction to Enthalpy 0.178395 Eh
Thermal correction to Gibbs Free Energy 0.128647 Eh
Sum of electronic and zero-point Energies -498.622132 Eh
Sum of electronic and thermal Energies -498.611303 Eh
Sum of electronic and thermal Enthalpies -498.610358 Eh
Sum of electronic and thermal Free Energies -498.660106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2694 -0.6851 0.0711 2.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7836 -60.8997 -67.1596 5.3101 0.2290 -0.0058

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