GENERAL INFO

Title: 000029352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -499.941150475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5727 -2.7483 0.1332 3.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6277 -58.6636 -69.3294 4.4693 -0.7454 -0.7679

JOB |

Energies

Energy Value Units
SCF Done: -499.941154558 Eh
Zero-point correction 0.189258 Eh
Thermal correction to Energy 0.200457 Eh
Thermal correction to Enthalpy 0.201401 Eh
Thermal correction to Gibbs Free Energy 0.151922 Eh
Sum of electronic and zero-point Energies -499.751896 Eh
Sum of electronic and thermal Energies -499.740698 Eh
Sum of electronic and thermal Enthalpies -499.739753 Eh
Sum of electronic and thermal Free Energies -499.789232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5783 -2.7483 0.0002 3.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0057 -58.7808 -69.4064 -4.8925 -0.0253 0.0017

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