GENERAL INFO

Title: 000036585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -617.715276448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2644 0.9858 -0.5438 4.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0773 -86.1470 -82.8794 -0.8621 -0.6757 1.2525

JOB |

Energies

Energy Value Units
SCF Done: -617.715210371 Eh
Zero-point correction 0.278791 Eh
Thermal correction to Energy 0.290641 Eh
Thermal correction to Enthalpy 0.291585 Eh
Thermal correction to Gibbs Free Energy 0.241210 Eh
Sum of electronic and zero-point Energies -617.436420 Eh
Sum of electronic and thermal Energies -617.424569 Eh
Sum of electronic and thermal Enthalpies -617.423625 Eh
Sum of electronic and thermal Free Energies -617.474000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2379 -1.2174 -0.1129 4.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7328 -86.6125 -82.5011 -0.0405 0.9717 0.4129

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