GENERAL INFO

Title: 000145305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79436
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: -537.971240475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9440 0.0002 1.2847 5.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5986 -75.7175 -66.5291 -0.0003 -2.9651 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -537.971237102 Eh
Zero-point correction 0.197971 Eh
Thermal correction to Energy 0.207859 Eh
Thermal correction to Enthalpy 0.208803 Eh
Thermal correction to Gibbs Free Energy 0.162086 Eh
Sum of electronic and zero-point Energies -537.773266 Eh
Sum of electronic and thermal Energies -537.763378 Eh
Sum of electronic and thermal Enthalpies -537.762434 Eh
Sum of electronic and thermal Free Energies -537.809151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9489 0.0000 -1.2657 5.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3790 -75.7175 -66.4653 0.0000 2.9233 0.0000

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