GENERAL INFO

Title: 000070150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47336
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: -542.571901860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0734 -1.6432 0.0001 1.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1661 -73.6498 -83.4241 -6.5840 -0.0012 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -542.571901822 Eh
Zero-point correction 0.266471 Eh
Thermal correction to Energy 0.281407 Eh
Thermal correction to Enthalpy 0.282351 Eh
Thermal correction to Gibbs Free Energy 0.225779 Eh
Sum of electronic and zero-point Energies -542.305431 Eh
Sum of electronic and thermal Energies -542.290495 Eh
Sum of electronic and thermal Enthalpies -542.289551 Eh
Sum of electronic and thermal Free Energies -542.346123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0748 -1.6432 -0.0003 1.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1848 -73.6518 -83.4241 -6.6659 -0.0031 0.0015

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