GENERAL INFO

Title: 000040588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 1
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: -427.143199277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3270 -1.4151 0.5132 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5818 -64.4673 -63.0685 -1.7056 2.5839 0.7225

JOB |

Energies

Energy Value Units
SCF Done: -427.143165605 Eh
Zero-point correction 0.226104 Eh
Thermal correction to Energy 0.238660 Eh
Thermal correction to Enthalpy 0.239605 Eh
Thermal correction to Gibbs Free Energy 0.187546 Eh
Sum of electronic and zero-point Energies -426.917062 Eh
Sum of electronic and thermal Energies -426.904505 Eh
Sum of electronic and thermal Enthalpies -426.903561 Eh
Sum of electronic and thermal Free Energies -426.955619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3050 1.4605 0.4374 2.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4668 -64.7181 -63.0407 -1.8802 -2.4250 -0.6815

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