GENERAL INFO

Title: 000053285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.731814239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7728 0.8769 0.0855 1.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9271 -52.2554 -97.6443 7.8503 0.1312 0.8405

JOB |

Energies

Energy Value Units
SCF Done: -649.731805118 Eh
Zero-point correction 0.237163 Eh
Thermal correction to Energy 0.249943 Eh
Thermal correction to Enthalpy 0.250887 Eh
Thermal correction to Gibbs Free Energy 0.198339 Eh
Sum of electronic and zero-point Energies -649.494642 Eh
Sum of electronic and thermal Energies -649.481862 Eh
Sum of electronic and thermal Enthalpies -649.480918 Eh
Sum of electronic and thermal Free Energies -649.533466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7031 -0.9621 0.1096 1.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4634 -52.7006 -97.6509 7.5010 -0.1734 -0.6169

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