GENERAL INFO

Title: 000297139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.185024037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2261 -0.6989 1.5060 1.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4750 -63.4473 -61.6596 -1.8005 6.0707 0.0725

JOB |

Energies

Energy Value Units
SCF Done: -427.185027937 Eh
Zero-point correction 0.232207 Eh
Thermal correction to Energy 0.242207 Eh
Thermal correction to Enthalpy 0.243151 Eh
Thermal correction to Gibbs Free Energy 0.197540 Eh
Sum of electronic and zero-point Energies -426.952821 Eh
Sum of electronic and thermal Energies -426.942821 Eh
Sum of electronic and thermal Enthalpies -426.941877 Eh
Sum of electronic and thermal Free Energies -426.987488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1910 0.6873 1.5163 1.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2658 -63.6280 -61.7624 -1.5581 -6.0053 -0.4179

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