GENERAL INFO

Title: 000251341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O
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: -660.309519635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.9869 1.1101 1.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6503 -91.4846 -98.4028 0.0150 -0.0180 -0.7237

JOB |

Energies

Energy Value Units
SCF Done: -660.309493084 Eh
Zero-point correction 0.351464 Eh
Thermal correction to Energy 0.369714 Eh
Thermal correction to Enthalpy 0.370658 Eh
Thermal correction to Gibbs Free Energy 0.305071 Eh
Sum of electronic and zero-point Energies -659.958030 Eh
Sum of electronic and thermal Energies -659.939779 Eh
Sum of electronic and thermal Enthalpies -659.938835 Eh
Sum of electronic and thermal Free Energies -660.004423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9400 -1.1503 1.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6500 -91.7519 -98.3941 -0.0032 0.0087 -0.6023

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