GENERAL INFO

Title: 000041771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 2
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: -696.161873334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1538 1.1911 -1.6554 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6343 -94.1247 -99.3783 11.9564 -1.4480 3.8848

JOB |

Energies

Energy Value Units
SCF Done: -696.161791295 Eh
Zero-point correction 0.323945 Eh
Thermal correction to Energy 0.343983 Eh
Thermal correction to Enthalpy 0.344927 Eh
Thermal correction to Gibbs Free Energy 0.271815 Eh
Sum of electronic and zero-point Energies -695.837846 Eh
Sum of electronic and thermal Energies -695.817809 Eh
Sum of electronic and thermal Enthalpies -695.816864 Eh
Sum of electronic and thermal Free Energies -695.889976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0391 1.0239 1.7702 2.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0578 -99.3716 -100.0132 -8.6276 -2.6096 -3.6010

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