GENERAL INFO

Title: 000177798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104966
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: -660.276472014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3917 -1.6880 -0.2781 1.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3709 -98.8833 -99.3854 6.0910 1.0998 -2.1393

JOB |

Energies

Energy Value Units
SCF Done: -660.276443787 Eh
Zero-point correction 0.355187 Eh
Thermal correction to Energy 0.371403 Eh
Thermal correction to Enthalpy 0.372347 Eh
Thermal correction to Gibbs Free Energy 0.313584 Eh
Sum of electronic and zero-point Energies -659.921257 Eh
Sum of electronic and thermal Energies -659.905041 Eh
Sum of electronic and thermal Enthalpies -659.904097 Eh
Sum of electronic and thermal Free Energies -659.962860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3808 -1.7116 -0.0796 1.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4482 -99.3200 -98.8240 6.3181 0.5834 -1.9460

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