GENERAL INFO

Title: cp6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C6H9NO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -363.904031287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4388 3.0021 0.0004 3.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2229 -56.5840 -49.4014 0.5632 -0.0020 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -363.904031287 Eh
Zero-point correction 0.140558 Eh
Thermal correction to Energy 0.150326 Eh
Thermal correction to Enthalpy 0.151270 Eh
Thermal correction to Gibbs Free Energy 0.105214 Eh
Sum of electronic and zero-point Energies -363.763473 Eh
Sum of electronic and thermal Energies -363.753705 Eh
Sum of electronic and thermal Enthalpies -363.752761 Eh
Sum of electronic and thermal Free Energies -363.798817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4388 3.0021 0.0004 3.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2229 -56.5840 -49.4014 0.5632 -0.0021 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License