GENERAL INFO

Title: 000106822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86328
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: -621.034082479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1955 0.8045 -3.0500 3.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4697 -91.4573 -94.0868 -3.5348 7.9434 1.9748

JOB |

Energies

Energy Value Units
SCF Done: -621.034115234 Eh
Zero-point correction 0.322310 Eh
Thermal correction to Energy 0.339863 Eh
Thermal correction to Enthalpy 0.340807 Eh
Thermal correction to Gibbs Free Energy 0.276033 Eh
Sum of electronic and zero-point Energies -620.711805 Eh
Sum of electronic and thermal Energies -620.694252 Eh
Sum of electronic and thermal Enthalpies -620.693308 Eh
Sum of electronic and thermal Free Energies -620.758082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2308 -0.9105 3.0057 3.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6524 -91.5703 -93.7869 3.8802 -7.8112 2.0119

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