GENERAL INFO

Title: 000127588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -734.262172604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6150 -2.6645 -2.5335 5.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0231 -97.9564 -102.7249 -13.3741 3.5530 -1.3109

JOB |

Energies

Energy Value Units
SCF Done: -734.262197965 Eh
Zero-point correction 0.335247 Eh
Thermal correction to Energy 0.352972 Eh
Thermal correction to Enthalpy 0.353916 Eh
Thermal correction to Gibbs Free Energy 0.288562 Eh
Sum of electronic and zero-point Energies -733.926951 Eh
Sum of electronic and thermal Energies -733.909226 Eh
Sum of electronic and thermal Enthalpies -733.908282 Eh
Sum of electronic and thermal Free Energies -733.973636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6347 -2.7912 2.3627 5.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8665 -98.0734 -102.8331 12.7058 4.0775 1.9294

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