GENERAL INFO

Title: 000179519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -660.259390225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3378 -1.5406 0.1857 1.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6093 -93.2717 -96.3433 -6.4562 0.7911 5.2252

JOB |

Energies

Energy Value Units
SCF Done: -660.259345938 Eh
Zero-point correction 0.354334 Eh
Thermal correction to Energy 0.370804 Eh
Thermal correction to Enthalpy 0.371748 Eh
Thermal correction to Gibbs Free Energy 0.311716 Eh
Sum of electronic and zero-point Energies -659.905012 Eh
Sum of electronic and thermal Energies -659.888542 Eh
Sum of electronic and thermal Enthalpies -659.887597 Eh
Sum of electronic and thermal Free Energies -659.947630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4063 -1.5225 0.1987 1.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2044 -92.6464 -96.4395 -6.3382 0.9480 4.8758

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