GENERAL INFO

Title: 000174897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107234
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: -694.989253869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4927 -0.1551 0.4117 1.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5755 -93.5615 -91.1774 -3.7946 -6.0720 0.1882

JOB |

Energies

Energy Value Units
SCF Done: -694.989053658 Eh
Zero-point correction 0.308991 Eh
Thermal correction to Energy 0.323328 Eh
Thermal correction to Enthalpy 0.324272 Eh
Thermal correction to Gibbs Free Energy 0.268449 Eh
Sum of electronic and zero-point Energies -694.680063 Eh
Sum of electronic and thermal Energies -694.665726 Eh
Sum of electronic and thermal Enthalpies -694.664782 Eh
Sum of electronic and thermal Free Energies -694.720605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4822 0.0825 -0.4660 1.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0872 -93.3820 -91.5770 4.8039 5.5994 0.5221

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