GENERAL INFO

Title: 000284820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClN3
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: -1202.03182179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0777 0.7852 1.2315 4.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8214 -115.3213 -115.6091 9.6241 4.5067 2.6058

JOB |

Energies

Energy Value Units
SCF Done: -1202.03181274 Eh
Zero-point correction 0.235343 Eh
Thermal correction to Energy 0.250996 Eh
Thermal correction to Enthalpy 0.251940 Eh
Thermal correction to Gibbs Free Energy 0.189648 Eh
Sum of electronic and zero-point Energies -1201.796470 Eh
Sum of electronic and thermal Energies -1201.780816 Eh
Sum of electronic and thermal Enthalpies -1201.779872 Eh
Sum of electronic and thermal Free Energies -1201.842165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1865 0.5562 -0.9632 4.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3973 -116.7125 -116.5323 -14.3029 4.9123 -1.8434

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