GENERAL INFO

Title: 000202779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4
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: -797.938731210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4318 1.9687 -0.9006 2.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1491 -88.9393 -118.9831 -8.7801 1.3361 -0.2389

JOB |

Energies

Energy Value Units
SCF Done: -797.938728152 Eh
Zero-point correction 0.260648 Eh
Thermal correction to Energy 0.276967 Eh
Thermal correction to Enthalpy 0.277911 Eh
Thermal correction to Gibbs Free Energy 0.216312 Eh
Sum of electronic and zero-point Energies -797.678081 Eh
Sum of electronic and thermal Energies -797.661761 Eh
Sum of electronic and thermal Enthalpies -797.660817 Eh
Sum of electronic and thermal Free Energies -797.722416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4042 1.9502 -0.9522 2.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9520 -89.2641 -118.9634 -8.5583 1.3242 -0.9162

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