GENERAL INFO

Title: 000054284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34867
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: -780.713450185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9145 -1.8887 -3.4345 4.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9960 -104.2980 -107.2285 5.4787 -0.0630 0.9534

JOB |

Energies

Energy Value Units
SCF Done: -780.713400414 Eh
Zero-point correction 0.250290 Eh
Thermal correction to Energy 0.265341 Eh
Thermal correction to Enthalpy 0.266285 Eh
Thermal correction to Gibbs Free Energy 0.206708 Eh
Sum of electronic and zero-point Energies -780.463110 Eh
Sum of electronic and thermal Energies -780.448060 Eh
Sum of electronic and thermal Enthalpies -780.447115 Eh
Sum of electronic and thermal Free Energies -780.506692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7327 -3.1952 -2.3352 4.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6102 -104.7182 -107.4786 5.3251 -2.2179 -0.5121

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