GENERAL INFO

Title: 000061072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45119
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: -621.037993798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8013 3.1013 -1.0617 4.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6780 -91.9043 -93.8764 8.0866 -4.2299 1.1664

JOB |

Energies

Energy Value Units
SCF Done: -621.037983476 Eh
Zero-point correction 0.322960 Eh
Thermal correction to Energy 0.340149 Eh
Thermal correction to Enthalpy 0.341093 Eh
Thermal correction to Gibbs Free Energy 0.277966 Eh
Sum of electronic and zero-point Energies -620.715023 Eh
Sum of electronic and thermal Energies -620.697835 Eh
Sum of electronic and thermal Enthalpies -620.696891 Eh
Sum of electronic and thermal Free Energies -620.760018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8294 3.0473 1.1402 4.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7697 -91.6364 -94.0924 -7.9631 -4.4812 -1.2748

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