GENERAL INFO

Title: 000178319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104686
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: -660.136282614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1445 0.9561 -0.4298 2.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0663 -97.0433 -97.6362 -4.4206 0.6078 0.7578

JOB |

Energies

Energy Value Units
SCF Done: -660.136221075 Eh
Zero-point correction 0.354585 Eh
Thermal correction to Energy 0.369744 Eh
Thermal correction to Enthalpy 0.370688 Eh
Thermal correction to Gibbs Free Energy 0.315337 Eh
Sum of electronic and zero-point Energies -659.781636 Eh
Sum of electronic and thermal Energies -659.766477 Eh
Sum of electronic and thermal Enthalpies -659.765533 Eh
Sum of electronic and thermal Free Energies -659.820884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1747 -0.9093 0.3752 2.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3422 -96.8769 -97.6070 4.3465 -0.4799 0.6231

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