GENERAL INFO

Title: 000015730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.064270931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6698 0.7545 -1.3946 1.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2322 -96.9724 -85.9212 -1.3380 11.4653 -1.5685

JOB |

Energies

Energy Value Units
SCF Done: -621.064240592 Eh
Zero-point correction 0.324431 Eh
Thermal correction to Energy 0.340722 Eh
Thermal correction to Enthalpy 0.341666 Eh
Thermal correction to Gibbs Free Energy 0.278195 Eh
Sum of electronic and zero-point Energies -620.739809 Eh
Sum of electronic and thermal Energies -620.723519 Eh
Sum of electronic and thermal Enthalpies -620.722575 Eh
Sum of electronic and thermal Free Energies -620.786046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6642 0.9722 -1.2558 1.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4846 -96.1578 -86.8520 -3.4436 11.4679 -3.2354

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