GENERAL INFO

Title: 000066325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39518
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: -519.119842050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5685 0.0926 0.0172 1.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5789 -70.3201 -81.0775 2.7325 0.3488 -0.4355

JOB |

Energies

Energy Value Units
SCF Done: -519.119883217 Eh
Zero-point correction 0.216988 Eh
Thermal correction to Energy 0.228185 Eh
Thermal correction to Enthalpy 0.229129 Eh
Thermal correction to Gibbs Free Energy 0.180527 Eh
Sum of electronic and zero-point Energies -518.902896 Eh
Sum of electronic and thermal Energies -518.891699 Eh
Sum of electronic and thermal Enthalpies -518.890754 Eh
Sum of electronic and thermal Free Energies -518.939356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5476 0.1522 0.2288 1.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8147 -70.7663 -80.7850 2.4861 -1.1376 1.3711

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