GENERAL INFO

Title: 000027205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -736.429323001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0843 1.4029 -0.1816 1.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7373 -109.6742 -110.7800 4.9972 -5.7828 -1.1842

JOB |

Energies

Energy Value Units
SCF Done: -736.429252875 Eh
Zero-point correction 0.367722 Eh
Thermal correction to Energy 0.384703 Eh
Thermal correction to Enthalpy 0.385647 Eh
Thermal correction to Gibbs Free Energy 0.325381 Eh
Sum of electronic and zero-point Energies -736.061531 Eh
Sum of electronic and thermal Energies -736.044550 Eh
Sum of electronic and thermal Enthalpies -736.043606 Eh
Sum of electronic and thermal Free Energies -736.103872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0420 1.3994 -0.2186 1.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9520 -109.3716 -110.8216 5.2568 -5.8092 -1.3424

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