GENERAL INFO

Title: 000080108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -659.121846336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1082 -0.6737 -2.3448 3.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9333 -96.2342 -99.3936 -2.7099 3.8227 3.8417

JOB |

Energies

Energy Value Units
SCF Done: -659.121871507 Eh
Zero-point correction 0.330723 Eh
Thermal correction to Energy 0.348322 Eh
Thermal correction to Enthalpy 0.349266 Eh
Thermal correction to Gibbs Free Energy 0.282058 Eh
Sum of electronic and zero-point Energies -658.791148 Eh
Sum of electronic and thermal Energies -658.773550 Eh
Sum of electronic and thermal Enthalpies -658.772606 Eh
Sum of electronic and thermal Free Energies -658.839813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0868 1.5251 -1.9274 3.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8661 -93.9545 -101.7121 -0.5723 -5.0718 -1.6521

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