GENERAL INFO

Title: 000019439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 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: -1294.05733675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3665 3.8854 -0.8860 4.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5765 -143.4792 -131.1828 -0.4303 -14.9525 -1.6791

JOB |

Energies

Energy Value Units
SCF Done: -1294.05730271 Eh
Zero-point correction 0.228795 Eh
Thermal correction to Energy 0.247691 Eh
Thermal correction to Enthalpy 0.248636 Eh
Thermal correction to Gibbs Free Energy 0.177323 Eh
Sum of electronic and zero-point Energies -1293.828507 Eh
Sum of electronic and thermal Energies -1293.809611 Eh
Sum of electronic and thermal Enthalpies -1293.808667 Eh
Sum of electronic and thermal Free Energies -1293.879980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1069 -3.7961 1.2636 4.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7518 -143.3817 -125.8575 7.9542 17.9569 0.9118

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