GENERAL INFO

Title: 000101539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82616
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: -621.035385353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6812 -3.4108 -1.1037 4.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4777 -93.3000 -93.6951 -10.2539 -5.7013 -1.0392

JOB |

Energies

Energy Value Units
SCF Done: -621.035381830 Eh
Zero-point correction 0.322512 Eh
Thermal correction to Energy 0.339777 Eh
Thermal correction to Enthalpy 0.340721 Eh
Thermal correction to Gibbs Free Energy 0.278199 Eh
Sum of electronic and zero-point Energies -620.712870 Eh
Sum of electronic and thermal Energies -620.695605 Eh
Sum of electronic and thermal Enthalpies -620.694660 Eh
Sum of electronic and thermal Free Energies -620.757183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6612 3.4102 1.1529 4.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5966 -93.2363 -93.9269 10.3613 5.9470 -1.2833

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