GENERAL INFO

Title: 000110191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89089
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: -695.017503508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1935 -1.7893 -0.9942 5.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9929 -97.1888 -97.0983 5.7008 1.9363 2.1760

JOB |

Energies

Energy Value Units
SCF Done: -695.017550162 Eh
Zero-point correction 0.304446 Eh
Thermal correction to Energy 0.321971 Eh
Thermal correction to Enthalpy 0.322915 Eh
Thermal correction to Gibbs Free Energy 0.259753 Eh
Sum of electronic and zero-point Energies -694.713104 Eh
Sum of electronic and thermal Energies -694.695579 Eh
Sum of electronic and thermal Enthalpies -694.694635 Eh
Sum of electronic and thermal Free Energies -694.757797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1734 -2.0979 -0.0072 5.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0336 -94.9887 -99.0484 5.6416 0.1115 0.0685

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