GENERAL INFO

Title: 000008562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8618
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: -780.689960790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2548 -0.7885 0.5457 4.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0808 -102.8849 -108.7670 -7.5244 5.1735 -13.0847

JOB |

Energies

Energy Value Units
SCF Done: -780.689981456 Eh
Zero-point correction 0.249596 Eh
Thermal correction to Energy 0.264817 Eh
Thermal correction to Enthalpy 0.265761 Eh
Thermal correction to Gibbs Free Energy 0.206222 Eh
Sum of electronic and zero-point Energies -780.440386 Eh
Sum of electronic and thermal Energies -780.425165 Eh
Sum of electronic and thermal Enthalpies -780.424221 Eh
Sum of electronic and thermal Free Energies -780.483760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2250 -1.0817 0.0042 4.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8322 -91.9096 -119.2476 -9.5912 0.0205 -0.0120

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