GENERAL INFO

Title: 000031405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19264
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: -621.059473920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1887 -0.1961 -0.0404 2.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6038 -90.8674 -96.5101 -3.5248 -0.4608 1.0066

JOB |

Energies

Energy Value Units
SCF Done: -621.059376823 Eh
Zero-point correction 0.322992 Eh
Thermal correction to Energy 0.339950 Eh
Thermal correction to Enthalpy 0.340894 Eh
Thermal correction to Gibbs Free Energy 0.280788 Eh
Sum of electronic and zero-point Energies -620.736384 Eh
Sum of electronic and thermal Energies -620.719427 Eh
Sum of electronic and thermal Enthalpies -620.718483 Eh
Sum of electronic and thermal Free Energies -620.778588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1875 -0.2011 -0.0604 2.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5831 -90.7318 -96.6781 -3.3609 -0.1801 0.1931

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