GENERAL INFO

Title: 000021108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14540
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: -427.170734162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2923 3.1149 0.5083 3.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0757 -67.5610 -60.5291 11.8232 1.5372 -2.0286

JOB |

Energies

Energy Value Units
SCF Done: -427.170706402 Eh
Zero-point correction 0.226120 Eh
Thermal correction to Energy 0.239277 Eh
Thermal correction to Enthalpy 0.240221 Eh
Thermal correction to Gibbs Free Energy 0.183421 Eh
Sum of electronic and zero-point Energies -426.944586 Eh
Sum of electronic and thermal Energies -426.931429 Eh
Sum of electronic and thermal Enthalpies -426.930485 Eh
Sum of electronic and thermal Free Energies -426.987286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3181 -3.1432 0.2568 3.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8920 -68.1979 -60.2192 11.7958 -0.5334 1.2322

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