GENERAL INFO

Title: 000108386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86033
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: -621.018922464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1936 3.1055 -0.0057 4.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7712 -96.4628 -93.1946 12.1875 -0.1721 1.8043

JOB |

Energies

Energy Value Units
SCF Done: -621.018913753 Eh
Zero-point correction 0.322510 Eh
Thermal correction to Energy 0.340061 Eh
Thermal correction to Enthalpy 0.341005 Eh
Thermal correction to Gibbs Free Energy 0.274630 Eh
Sum of electronic and zero-point Energies -620.696404 Eh
Sum of electronic and thermal Energies -620.678853 Eh
Sum of electronic and thermal Enthalpies -620.677909 Eh
Sum of electronic and thermal Free Energies -620.744283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1878 3.1049 -0.2056 4.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7973 -97.0778 -93.0549 -12.4617 0.7378 -1.2992

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