GENERAL INFO

Title: 000142104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76633
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: -542.548634639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2702 1.3260 1.1170 1.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4900 -73.4512 -77.8875 -2.5555 -2.1750 -0.1882

JOB |

Energies

Energy Value Units
SCF Done: -542.548620363 Eh
Zero-point correction 0.269607 Eh
Thermal correction to Energy 0.283580 Eh
Thermal correction to Enthalpy 0.284524 Eh
Thermal correction to Gibbs Free Energy 0.228753 Eh
Sum of electronic and zero-point Energies -542.279013 Eh
Sum of electronic and thermal Energies -542.265040 Eh
Sum of electronic and thermal Enthalpies -542.264096 Eh
Sum of electronic and thermal Free Energies -542.319867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3584 1.0217 1.3805 1.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2647 -73.7625 -77.9013 -1.9990 -2.5073 0.6562

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