GENERAL INFO

Title: 000200241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120266
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: -621.063067347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9885 -0.3665 -1.0036 1.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4585 -93.6866 -86.7863 2.7753 7.8170 -2.2382

JOB |

Energies

Energy Value Units
SCF Done: -621.062846849 Eh
Zero-point correction 0.324744 Eh
Thermal correction to Energy 0.341693 Eh
Thermal correction to Enthalpy 0.342637 Eh
Thermal correction to Gibbs Free Energy 0.278273 Eh
Sum of electronic and zero-point Energies -620.738102 Eh
Sum of electronic and thermal Energies -620.721154 Eh
Sum of electronic and thermal Enthalpies -620.720210 Eh
Sum of electronic and thermal Free Energies -620.784574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9894 -0.4460 0.9704 1.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0083 -94.3806 -86.1410 -3.6305 7.5214 1.5815

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