GENERAL INFO

Title: 000018864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -665.325708432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7564 -5.9133 0.0281 5.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6690 -72.1608 -97.7635 -0.5598 0.3045 -0.0244

JOB |

Energies

Energy Value Units
SCF Done: -665.325690398 Eh
Zero-point correction 0.211464 Eh
Thermal correction to Energy 0.224092 Eh
Thermal correction to Enthalpy 0.225036 Eh
Thermal correction to Gibbs Free Energy 0.172157 Eh
Sum of electronic and zero-point Energies -665.114226 Eh
Sum of electronic and thermal Energies -665.101599 Eh
Sum of electronic and thermal Enthalpies -665.100655 Eh
Sum of electronic and thermal Free Energies -665.153533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2619 5.9554 0.0713 5.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7116 -73.3705 -97.7621 0.3082 0.1735 0.3442

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