GENERAL INFO

Title: 000125193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3
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: -780.742941952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9975 -5.1945 0.0204 5.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9226 -94.7487 -115.3646 -3.0642 -0.0737 -0.1159

JOB |

Energies

Energy Value Units
SCF Done: -780.742959486 Eh
Zero-point correction 0.251082 Eh
Thermal correction to Energy 0.266087 Eh
Thermal correction to Enthalpy 0.267031 Eh
Thermal correction to Gibbs Free Energy 0.209163 Eh
Sum of electronic and zero-point Energies -780.491878 Eh
Sum of electronic and thermal Energies -780.476873 Eh
Sum of electronic and thermal Enthalpies -780.475929 Eh
Sum of electronic and thermal Free Energies -780.533796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9113 5.2104 0.0011 5.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9853 -94.7899 -115.3651 -2.5501 0.0019 0.0403

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