GENERAL INFO

Title: 000079337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -696.205211382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7112 -0.6914 0.0138 1.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7549 -93.7802 -101.9573 5.7757 -0.3250 -0.8969

JOB |

Energies

Energy Value Units
SCF Done: -696.205347831 Eh
Zero-point correction 0.326907 Eh
Thermal correction to Energy 0.344941 Eh
Thermal correction to Enthalpy 0.345885 Eh
Thermal correction to Gibbs Free Energy 0.283876 Eh
Sum of electronic and zero-point Energies -695.878441 Eh
Sum of electronic and thermal Energies -695.860407 Eh
Sum of electronic and thermal Enthalpies -695.859462 Eh
Sum of electronic and thermal Free Energies -695.921472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7078 -0.7011 0.0082 1.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8375 -93.6404 -102.0748 -5.7041 0.0012 0.0109

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