GENERAL INFO

Title: 000093104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.568659330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5449 -0.6176 0.0000 1.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4449 -78.0284 -83.9639 -6.9466 -0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -542.568660002 Eh
Zero-point correction 0.267709 Eh
Thermal correction to Energy 0.281430 Eh
Thermal correction to Enthalpy 0.282374 Eh
Thermal correction to Gibbs Free Energy 0.227960 Eh
Sum of electronic and zero-point Energies -542.300951 Eh
Sum of electronic and thermal Energies -542.287230 Eh
Sum of electronic and thermal Enthalpies -542.286286 Eh
Sum of electronic and thermal Free Energies -542.340700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5423 -0.6241 0.0000 1.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4108 -78.1960 -83.9639 -7.0623 -0.0002 -0.0003

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