GENERAL INFO

Title: 000122316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 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: -519.024961040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4478 0.4368 1.1796 1.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3333 -68.7930 -80.8824 -1.9999 2.6957 0.2856

JOB |

Energies

Energy Value Units
SCF Done: -519.024970907 Eh
Zero-point correction 0.213924 Eh
Thermal correction to Energy 0.225861 Eh
Thermal correction to Enthalpy 0.226805 Eh
Thermal correction to Gibbs Free Energy 0.175037 Eh
Sum of electronic and zero-point Energies -518.811047 Eh
Sum of electronic and thermal Energies -518.799110 Eh
Sum of electronic and thermal Enthalpies -518.798166 Eh
Sum of electronic and thermal Free Energies -518.849934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4478 0.4339 1.1808 1.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1361 -68.9450 -80.9858 -2.0625 2.5896 0.2201

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