GENERAL INFO

Title: 000019196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13026
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: -780.722473677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0101 0.5578 -0.1052 0.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7501 -95.5436 -116.0514 -0.0670 0.0249 -0.7339

JOB |

Energies

Energy Value Units
SCF Done: -780.722470396 Eh
Zero-point correction 0.248699 Eh
Thermal correction to Energy 0.263333 Eh
Thermal correction to Enthalpy 0.264277 Eh
Thermal correction to Gibbs Free Energy 0.205415 Eh
Sum of electronic and zero-point Energies -780.473771 Eh
Sum of electronic and thermal Energies -780.459137 Eh
Sum of electronic and thermal Enthalpies -780.458193 Eh
Sum of electronic and thermal Free Energies -780.517055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 -0.5623 0.0786 0.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7494 -95.4823 -116.0747 0.0630 -0.0270 0.2502

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