GENERAL INFO

Title: 000075469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49057
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: -617.688555284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3067 -1.0900 1.4731 1.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2523 -85.2266 -80.3724 0.0766 -3.4786 -2.8877

JOB |

Energies

Energy Value Units
SCF Done: -617.688566066 Eh
Zero-point correction 0.271456 Eh
Thermal correction to Energy 0.286650 Eh
Thermal correction to Enthalpy 0.287594 Eh
Thermal correction to Gibbs Free Energy 0.227165 Eh
Sum of electronic and zero-point Energies -617.417110 Eh
Sum of electronic and thermal Energies -617.401916 Eh
Sum of electronic and thermal Enthalpies -617.400972 Eh
Sum of electronic and thermal Free Energies -617.461401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2398 1.2687 1.3357 1.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2480 -84.5651 -80.9512 -0.3621 3.5664 3.1634

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