GENERAL INFO

Title: 000263659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O
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: -428.353109241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6943 1.0252 1.1232 1.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9315 -62.9018 -65.0689 -1.7741 0.9387 -1.9193

JOB |

Energies

Energy Value Units
SCF Done: -428.353141732 Eh
Zero-point correction 0.249414 Eh
Thermal correction to Energy 0.261862 Eh
Thermal correction to Enthalpy 0.262806 Eh
Thermal correction to Gibbs Free Energy 0.212857 Eh
Sum of electronic and zero-point Energies -428.103728 Eh
Sum of electronic and thermal Energies -428.091280 Eh
Sum of electronic and thermal Enthalpies -428.090336 Eh
Sum of electronic and thermal Free Energies -428.140285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6650 0.9302 1.2192 1.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0314 -62.4289 -65.4283 -1.8104 0.6350 -1.7267

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