GENERAL INFO

Title: 000190560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -555.972735828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5304 -1.7471 -0.0437 3.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9103 -73.8479 -86.0255 7.8079 0.5825 0.3777

JOB |

Energies

Energy Value Units
SCF Done: -555.972733830 Eh
Zero-point correction 0.201209 Eh
Thermal correction to Energy 0.211397 Eh
Thermal correction to Enthalpy 0.212341 Eh
Thermal correction to Gibbs Free Energy 0.165557 Eh
Sum of electronic and zero-point Energies -555.771525 Eh
Sum of electronic and thermal Energies -555.761337 Eh
Sum of electronic and thermal Enthalpies -555.760393 Eh
Sum of electronic and thermal Free Energies -555.807177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5184 -1.7648 -0.0280 3.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1679 -73.9726 -86.0313 7.9571 0.5061 0.2671

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