GENERAL INFO

Title: 000228996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.022309460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2713 -2.5450 -0.3348 4.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3761 -100.9019 -91.7203 9.6905 -0.6288 0.4284

JOB |

Energies

Energy Value Units
SCF Done: -621.022182590 Eh
Zero-point correction 0.324077 Eh
Thermal correction to Energy 0.341135 Eh
Thermal correction to Enthalpy 0.342079 Eh
Thermal correction to Gibbs Free Energy 0.274723 Eh
Sum of electronic and zero-point Energies -620.698106 Eh
Sum of electronic and thermal Energies -620.681047 Eh
Sum of electronic and thermal Enthalpies -620.680103 Eh
Sum of electronic and thermal Free Energies -620.747460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0847 -2.7719 0.2982 4.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4200 -102.6869 -91.7335 -9.2517 -0.7699 -0.5932

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