GENERAL INFO

Title: 000252004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN3O
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: -1239.10719493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 0.4621 1.8349 1.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9986 -121.6069 -116.5181 3.5045 13.8009 1.2144

JOB |

Energies

Energy Value Units
SCF Done: -1239.10715518 Eh
Zero-point correction 0.230426 Eh
Thermal correction to Energy 0.246830 Eh
Thermal correction to Enthalpy 0.247774 Eh
Thermal correction to Gibbs Free Energy 0.184008 Eh
Sum of electronic and zero-point Energies -1238.876729 Eh
Sum of electronic and thermal Energies -1238.860325 Eh
Sum of electronic and thermal Enthalpies -1238.859381 Eh
Sum of electronic and thermal Free Energies -1238.923147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0624 1.8912 0.0209 1.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4680 -117.6675 -121.8770 12.9800 0.0588 0.0229

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