GENERAL INFO

Title: 000103018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -695.028858767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 0.4404 -1.9235 1.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8544 -91.3435 -100.0770 -1.3950 -1.6033 3.2873

JOB |

Energies

Energy Value Units
SCF Done: -695.028861458 Eh
Zero-point correction 0.306663 Eh
Thermal correction to Energy 0.324063 Eh
Thermal correction to Enthalpy 0.325007 Eh
Thermal correction to Gibbs Free Energy 0.257101 Eh
Sum of electronic and zero-point Energies -694.722198 Eh
Sum of electronic and thermal Energies -694.704799 Eh
Sum of electronic and thermal Enthalpies -694.703855 Eh
Sum of electronic and thermal Free Energies -694.771760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0550 0.5727 -1.8878 1.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8450 -91.8700 -99.5081 -1.2621 -1.7753 3.7129

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