GENERAL INFO

Title: 000220090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128401
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: -427.120156052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8923 -0.6417 1.0338 1.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8736 -58.7008 -65.3294 0.1975 1.7519 1.4799

JOB |

Energies

Energy Value Units
SCF Done: -427.120160696 Eh
Zero-point correction 0.224938 Eh
Thermal correction to Energy 0.237906 Eh
Thermal correction to Enthalpy 0.238850 Eh
Thermal correction to Gibbs Free Energy 0.187737 Eh
Sum of electronic and zero-point Energies -426.895223 Eh
Sum of electronic and thermal Energies -426.882255 Eh
Sum of electronic and thermal Enthalpies -426.881311 Eh
Sum of electronic and thermal Free Energies -426.932424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9243 0.4959 -1.0845 1.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9623 -58.3845 -65.4653 -0.5340 -1.8048 0.5387

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