GENERAL INFO

Title: 000137601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -538.036855092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5750 -1.3337 0.1671 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7394 -69.2363 -73.7727 7.7729 0.8582 0.8124

JOB |

Energies

Energy Value Units
SCF Done: -538.036854347 Eh
Zero-point correction 0.195739 Eh
Thermal correction to Energy 0.207506 Eh
Thermal correction to Enthalpy 0.208450 Eh
Thermal correction to Gibbs Free Energy 0.156659 Eh
Sum of electronic and zero-point Energies -537.841116 Eh
Sum of electronic and thermal Energies -537.829349 Eh
Sum of electronic and thermal Enthalpies -537.828404 Eh
Sum of electronic and thermal Free Energies -537.880195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5640 -1.3551 -0.1638 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0595 -69.4153 -73.7668 -7.9178 0.9037 -0.7667

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