GENERAL INFO

Title: 000177096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105199
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: -659.077222125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2697 1.4926 -1.3508 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8178 -96.0889 -96.4509 5.8758 -9.8479 -1.4636

JOB |

Energies

Energy Value Units
SCF Done: -659.077231635 Eh
Zero-point correction 0.331724 Eh
Thermal correction to Energy 0.347406 Eh
Thermal correction to Enthalpy 0.348350 Eh
Thermal correction to Gibbs Free Energy 0.290714 Eh
Sum of electronic and zero-point Energies -658.745508 Eh
Sum of electronic and thermal Energies -658.729826 Eh
Sum of electronic and thermal Enthalpies -658.728882 Eh
Sum of electronic and thermal Free Energies -658.786518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2767 -1.5115 1.3062 4.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5569 -95.9744 -96.5585 -6.3034 9.7110 -1.4894

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