GENERAL INFO

Title: 000044304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -557.183457686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6156 -0.0847 0.0016 2.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7599 -79.5615 -82.2782 1.5317 0.0076 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -557.183463785 Eh
Zero-point correction 0.221172 Eh
Thermal correction to Energy 0.232850 Eh
Thermal correction to Enthalpy 0.233794 Eh
Thermal correction to Gibbs Free Energy 0.183822 Eh
Sum of electronic and zero-point Energies -556.962292 Eh
Sum of electronic and thermal Energies -556.950614 Eh
Sum of electronic and thermal Enthalpies -556.949670 Eh
Sum of electronic and thermal Free Energies -556.999642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6164 0.0536 0.0016 2.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3474 -79.5252 -82.2783 1.8406 -0.0058 -0.0056

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