GENERAL INFO

Title: 000184450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112663
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: -660.259646803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3897 -1.8515 -1.8310 2.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6060 -99.0115 -106.1178 -1.0442 1.3169 -5.7601

JOB |

Energies

Energy Value Units
SCF Done: -660.259619241 Eh
Zero-point correction 0.353740 Eh
Thermal correction to Energy 0.370396 Eh
Thermal correction to Enthalpy 0.371340 Eh
Thermal correction to Gibbs Free Energy 0.311891 Eh
Sum of electronic and zero-point Energies -659.905879 Eh
Sum of electronic and thermal Energies -659.889223 Eh
Sum of electronic and thermal Enthalpies -659.888279 Eh
Sum of electronic and thermal Free Energies -659.947729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4097 -1.5868 2.0609 2.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4652 -97.6701 -107.4233 1.1993 0.8717 4.4299

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