GENERAL INFO

Title: 000243076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147986
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: -427.199881721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4385 -1.1944 -2.6750 2.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0195 -62.6602 -66.0444 -0.8656 -3.1448 -2.4007

JOB |

Energies

Energy Value Units
SCF Done: -427.199882380 Eh
Zero-point correction 0.230370 Eh
Thermal correction to Energy 0.241860 Eh
Thermal correction to Enthalpy 0.242804 Eh
Thermal correction to Gibbs Free Energy 0.191177 Eh
Sum of electronic and zero-point Energies -426.969512 Eh
Sum of electronic and thermal Energies -426.958023 Eh
Sum of electronic and thermal Enthalpies -426.957079 Eh
Sum of electronic and thermal Free Energies -427.008705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3970 1.0510 -2.7406 2.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8925 -62.4316 -66.2775 -0.5539 2.9063 2.2527

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