GENERAL INFO

Title: 000228142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142580
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: -427.200159588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1942 1.7742 -0.9483 2.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3279 -65.2050 -62.7818 5.0496 -1.5360 1.3519

JOB |

Energies

Energy Value Units
SCF Done: -427.200158336 Eh
Zero-point correction 0.234230 Eh
Thermal correction to Energy 0.243694 Eh
Thermal correction to Enthalpy 0.244638 Eh
Thermal correction to Gibbs Free Energy 0.200059 Eh
Sum of electronic and zero-point Energies -426.965929 Eh
Sum of electronic and thermal Energies -426.956464 Eh
Sum of electronic and thermal Enthalpies -426.955520 Eh
Sum of electronic and thermal Free Energies -427.000099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1911 1.7887 0.9213 2.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2969 -65.2511 -62.7102 -5.0061 -1.4300 -1.2812

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