GENERAL INFO

Title: 000233413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O
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: -659.131283137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1600 -2.6435 -0.3900 2.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5902 -100.8573 -96.1341 6.9210 -1.8815 -4.9241

JOB |

Energies

Energy Value Units
SCF Done: -659.131192103 Eh
Zero-point correction 0.327913 Eh
Thermal correction to Energy 0.345851 Eh
Thermal correction to Enthalpy 0.346796 Eh
Thermal correction to Gibbs Free Energy 0.280688 Eh
Sum of electronic and zero-point Energies -658.803279 Eh
Sum of electronic and thermal Energies -658.785341 Eh
Sum of electronic and thermal Enthalpies -658.784396 Eh
Sum of electronic and thermal Free Energies -658.850504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2263 -2.4912 0.8808 2.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2817 -102.6229 -93.1226 4.3931 -4.6810 -0.9452

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