GENERAL INFO

Title: 000287932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O
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: -425.880510225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0983 1.3367 1.2241 1.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7689 -58.8935 -62.1480 -2.7808 -0.2736 0.2590

JOB |

Energies

Energy Value Units
SCF Done: -425.880496255 Eh
Zero-point correction 0.202716 Eh
Thermal correction to Energy 0.215353 Eh
Thermal correction to Enthalpy 0.216297 Eh
Thermal correction to Gibbs Free Energy 0.162137 Eh
Sum of electronic and zero-point Energies -425.677780 Eh
Sum of electronic and thermal Energies -425.665143 Eh
Sum of electronic and thermal Enthalpies -425.664199 Eh
Sum of electronic and thermal Free Energies -425.718359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0787 -1.3027 1.2616 1.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7155 -58.9962 -62.2001 -2.9473 0.5120 -0.2987

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