GENERAL INFO

Title: 000027906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18233
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: -427.188554238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7554 -1.1829 2.0957 2.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2002 -63.7645 -64.6209 0.5913 0.2903 0.5460

JOB |

Energies

Energy Value Units
SCF Done: -427.188545246 Eh
Zero-point correction 0.226172 Eh
Thermal correction to Energy 0.239121 Eh
Thermal correction to Enthalpy 0.240065 Eh
Thermal correction to Gibbs Free Energy 0.186371 Eh
Sum of electronic and zero-point Energies -426.962373 Eh
Sum of electronic and thermal Energies -426.949425 Eh
Sum of electronic and thermal Enthalpies -426.948480 Eh
Sum of electronic and thermal Free Energies -427.002174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7491 -2.3454 0.5564 2.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1502 -64.4481 -63.6729 -0.0769 0.7824 0.6680

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