GENERAL INFO

Title: 000023582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 3
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: -886.711583061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5117 -1.6347 -0.5684 3.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5297 -116.8578 -121.9877 8.1094 -2.5979 -0.0745

JOB |

Energies

Energy Value Units
SCF Done: -886.711552068 Eh
Zero-point correction 0.370099 Eh
Thermal correction to Energy 0.392800 Eh
Thermal correction to Enthalpy 0.393744 Eh
Thermal correction to Gibbs Free Energy 0.315823 Eh
Sum of electronic and zero-point Energies -886.341453 Eh
Sum of electronic and thermal Energies -886.318752 Eh
Sum of electronic and thermal Enthalpies -886.317808 Eh
Sum of electronic and thermal Free Energies -886.395729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5269 -1.5834 -0.6407 3.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3818 -116.5655 -121.8161 8.1440 -2.6290 -0.4370

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