GENERAL INFO

Title: 000002963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -781.869019070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4417 -3.0270 -0.8384 12.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9887 -110.4125 -112.4675 7.1672 2.0073 -1.2591

JOB |

Energies

Energy Value Units
SCF Done: -781.868997924 Eh
Zero-point correction 0.272547 Eh
Thermal correction to Energy 0.288836 Eh
Thermal correction to Enthalpy 0.289781 Eh
Thermal correction to Gibbs Free Energy 0.228013 Eh
Sum of electronic and zero-point Energies -781.596451 Eh
Sum of electronic and thermal Energies -781.580161 Eh
Sum of electronic and thermal Enthalpies -781.579217 Eh
Sum of electronic and thermal Free Energies -781.640985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7420 -1.4838 -0.2991 12.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2831 -108.5788 -112.3929 2.4519 -0.3468 -0.0082

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