GENERAL INFO

Title: 000243524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO
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: -402.656617166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7738 1.5437 0.0254 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2829 -53.7179 -56.8134 1.0417 -3.2786 1.8603

JOB |

Energies

Energy Value Units
SCF Done: -402.656635003 Eh
Zero-point correction 0.163897 Eh
Thermal correction to Energy 0.174172 Eh
Thermal correction to Enthalpy 0.175116 Eh
Thermal correction to Gibbs Free Energy 0.127844 Eh
Sum of electronic and zero-point Energies -402.492738 Eh
Sum of electronic and thermal Energies -402.482463 Eh
Sum of electronic and thermal Enthalpies -402.481519 Eh
Sum of electronic and thermal Free Energies -402.528791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5612 1.5821 0.7675 2.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9032 -55.1580 -55.3115 2.5115 -2.7441 2.1093

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