GENERAL INFO

Title: 000082158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52455
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: -660.322805749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6855 0.6144 0.0013 1.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9723 -91.3308 -103.2247 -4.6530 0.0111 -0.0993

JOB |

Energies

Energy Value Units
SCF Done: -660.322821253 Eh
Zero-point correction 0.350693 Eh
Thermal correction to Energy 0.368916 Eh
Thermal correction to Enthalpy 0.369860 Eh
Thermal correction to Gibbs Free Energy 0.304398 Eh
Sum of electronic and zero-point Energies -659.972129 Eh
Sum of electronic and thermal Energies -659.953906 Eh
Sum of electronic and thermal Enthalpies -659.952961 Eh
Sum of electronic and thermal Free Energies -660.018423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6954 -0.5860 -0.0024 1.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8636 -91.4829 -103.2250 -4.7613 0.0105 0.0941

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