GENERAL INFO

Title: 000118111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93191
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: -542.499044887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4939 1.5425 -1.4502 3.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2339 -77.2760 -79.6693 -5.8621 6.4181 1.0739

JOB |

Energies

Energy Value Units
SCF Done: -542.499058409 Eh
Zero-point correction 0.267954 Eh
Thermal correction to Energy 0.281387 Eh
Thermal correction to Enthalpy 0.282331 Eh
Thermal correction to Gibbs Free Energy 0.227830 Eh
Sum of electronic and zero-point Energies -542.231104 Eh
Sum of electronic and thermal Energies -542.217672 Eh
Sum of electronic and thermal Enthalpies -542.216728 Eh
Sum of electronic and thermal Free Energies -542.271229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5280 1.5735 1.3551 3.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5909 -77.4067 -79.4574 6.1097 6.0465 -1.1261

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