GENERAL INFO

Title: 000282839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO
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: -594.275546549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5895 0.5352 0.0001 0.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2786 -70.6834 -86.1732 3.8524 -0.0001 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -594.275516518 Eh
Zero-point correction 0.219089 Eh
Thermal correction to Energy 0.232015 Eh
Thermal correction to Enthalpy 0.232960 Eh
Thermal correction to Gibbs Free Energy 0.180447 Eh
Sum of electronic and zero-point Energies -594.056428 Eh
Sum of electronic and thermal Energies -594.043501 Eh
Sum of electronic and thermal Enthalpies -594.042557 Eh
Sum of electronic and thermal Free Energies -594.095070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6471 0.4635 -0.0001 0.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2386 -71.6117 -86.1715 -4.4381 -0.0001 -0.0008

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