GENERAL INFO

Title: 000181571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106083
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: -734.227327196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8008 1.4235 -1.6234 2.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4384 -110.3083 -109.0459 -2.1927 3.6885 -7.5699

JOB |

Energies

Energy Value Units
SCF Done: -734.227290099 Eh
Zero-point correction 0.332998 Eh
Thermal correction to Energy 0.351726 Eh
Thermal correction to Enthalpy 0.352670 Eh
Thermal correction to Gibbs Free Energy 0.287380 Eh
Sum of electronic and zero-point Energies -733.894293 Eh
Sum of electronic and thermal Energies -733.875564 Eh
Sum of electronic and thermal Enthalpies -733.874620 Eh
Sum of electronic and thermal Free Energies -733.939910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1673 -1.7005 -1.5431 2.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7429 -103.4836 -109.4602 -9.7348 1.8097 7.4024

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