GENERAL INFO

Title: 000145272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -427.180339045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9011 1.0948 1.0000 1.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5641 -62.0790 -64.0593 -1.9102 -3.5331 -1.2716

JOB |

Energies

Energy Value Units
SCF Done: -427.180334794 Eh
Zero-point correction 0.229523 Eh
Thermal correction to Energy 0.241139 Eh
Thermal correction to Enthalpy 0.242083 Eh
Thermal correction to Gibbs Free Energy 0.192635 Eh
Sum of electronic and zero-point Energies -426.950812 Eh
Sum of electronic and thermal Energies -426.939196 Eh
Sum of electronic and thermal Enthalpies -426.938252 Eh
Sum of electronic and thermal Free Energies -426.987700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8991 -1.1009 0.9952 1.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6326 -62.0324 -64.0875 -1.9218 3.4548 1.2533

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