GENERAL INFO

Title: 000075206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49261
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: -660.310641230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1126 -0.6136 -1.0007 1.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5627 -102.0931 -94.4630 -0.5776 -7.4567 2.3575

JOB |

Energies

Energy Value Units
SCF Done: -660.310594388 Eh
Zero-point correction 0.350351 Eh
Thermal correction to Energy 0.368724 Eh
Thermal correction to Enthalpy 0.369668 Eh
Thermal correction to Gibbs Free Energy 0.305749 Eh
Sum of electronic and zero-point Energies -659.960244 Eh
Sum of electronic and thermal Energies -659.941871 Eh
Sum of electronic and thermal Enthalpies -659.940926 Eh
Sum of electronic and thermal Free Energies -660.004845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1718 0.7979 -0.8509 1.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4007 -100.7378 -94.9078 -1.9499 7.0424 -3.9402

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