GENERAL INFO

Title: 000284271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN4
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: -1296.51203386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3060 -0.7763 2.0347 2.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3457 -133.5976 -130.0345 -8.9536 0.1653 -0.4564

JOB |

Energies

Energy Value Units
SCF Done: -1296.51215312 Eh
Zero-point correction 0.276634 Eh
Thermal correction to Energy 0.295267 Eh
Thermal correction to Enthalpy 0.296211 Eh
Thermal correction to Gibbs Free Energy 0.228029 Eh
Sum of electronic and zero-point Energies -1296.235519 Eh
Sum of electronic and thermal Energies -1296.216886 Eh
Sum of electronic and thermal Enthalpies -1296.215942 Eh
Sum of electronic and thermal Free Energies -1296.284124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3943 -0.9069 -1.9640 2.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5297 -131.3356 -129.4911 11.5890 -0.4530 0.9115

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