GENERAL INFO

Title: 000061781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44710
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: -617.680269195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4794 0.2446 1.3025 1.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0931 -79.4914 -90.1144 -0.1047 -6.3826 -3.4982

JOB |

Energies

Energy Value Units
SCF Done: -617.680323928 Eh
Zero-point correction 0.271631 Eh
Thermal correction to Energy 0.286426 Eh
Thermal correction to Enthalpy 0.287370 Eh
Thermal correction to Gibbs Free Energy 0.227120 Eh
Sum of electronic and zero-point Energies -617.408693 Eh
Sum of electronic and thermal Energies -617.393898 Eh
Sum of electronic and thermal Enthalpies -617.392954 Eh
Sum of electronic and thermal Free Energies -617.453204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4120 0.3769 -1.2942 1.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6041 -80.2106 -89.8560 0.5177 -5.8996 4.5728

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