GENERAL INFO

Title: 000166358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103645
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: -621.054629028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6544 -1.9878 0.8938 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7621 -93.1906 -92.0184 7.8059 -4.5915 0.5985

JOB |

Energies

Energy Value Units
SCF Done: -621.054623501 Eh
Zero-point correction 0.325407 Eh
Thermal correction to Energy 0.340925 Eh
Thermal correction to Enthalpy 0.341869 Eh
Thermal correction to Gibbs Free Energy 0.284710 Eh
Sum of electronic and zero-point Energies -620.729217 Eh
Sum of electronic and thermal Energies -620.713698 Eh
Sum of electronic and thermal Enthalpies -620.712754 Eh
Sum of electronic and thermal Free Energies -620.769914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6166 -2.0437 0.8790 3.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5868 -93.8230 -91.9500 8.2117 -4.5279 0.6982

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