GENERAL INFO

Title: 000184447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112665
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: -734.237207444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4228 -0.7067 -0.1405 0.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5424 -108.7487 -97.6738 1.4916 1.5350 0.3365

JOB |

Energies

Energy Value Units
SCF Done: -734.237203461 Eh
Zero-point correction 0.335486 Eh
Thermal correction to Energy 0.352603 Eh
Thermal correction to Enthalpy 0.353547 Eh
Thermal correction to Gibbs Free Energy 0.292387 Eh
Sum of electronic and zero-point Energies -733.901717 Eh
Sum of electronic and thermal Energies -733.884601 Eh
Sum of electronic and thermal Enthalpies -733.883657 Eh
Sum of electronic and thermal Free Energies -733.944817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4644 -0.6785 -0.1506 0.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8409 -106.5502 -99.5623 -2.4279 0.5965 -4.2440

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