GENERAL INFO

Title: 000225568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO
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: -363.543101988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4006 3.6699 0.1856 4.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9703 -44.9087 -49.0394 10.0655 0.3227 -0.2635

JOB |

Energies

Energy Value Units
SCF Done: -363.543096955 Eh
Zero-point correction 0.141277 Eh
Thermal correction to Energy 0.148391 Eh
Thermal correction to Enthalpy 0.149335 Eh
Thermal correction to Gibbs Free Energy 0.109569 Eh
Sum of electronic and zero-point Energies -363.401819 Eh
Sum of electronic and thermal Energies -363.394706 Eh
Sum of electronic and thermal Enthalpies -363.393762 Eh
Sum of electronic and thermal Free Energies -363.433528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3096 3.7327 -0.0016 4.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4792 -45.8898 -49.0164 -10.2656 0.0059 -0.0049

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