GENERAL INFO

Title: 000093959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -698.315606661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1527 3.1537 -1.0868 4.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9556 -106.4924 -104.2828 5.0815 -3.0020 1.7695

JOB |

Energies

Energy Value Units
SCF Done: -698.315607425 Eh
Zero-point correction 0.355500 Eh
Thermal correction to Energy 0.374913 Eh
Thermal correction to Enthalpy 0.375857 Eh
Thermal correction to Gibbs Free Energy 0.306436 Eh
Sum of electronic and zero-point Energies -697.960107 Eh
Sum of electronic and thermal Energies -697.940694 Eh
Sum of electronic and thermal Enthalpies -697.939750 Eh
Sum of electronic and thermal Free Energies -698.009171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1886 3.0793 1.1912 4.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3068 -106.2778 -104.4769 -5.1301 -3.3566 -1.9063

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