GENERAL INFO

Title: 000247223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16Cl3N5
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: -2233.71851793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5544 3.3519 -0.2406 6.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7894 -164.4119 -158.1931 -17.0045 -3.7922 0.6268

JOB |

Energies

Energy Value Units
SCF Done: -2233.71852234 Eh
Zero-point correction 0.293060 Eh
Thermal correction to Energy 0.315500 Eh
Thermal correction to Enthalpy 0.316444 Eh
Thermal correction to Gibbs Free Energy 0.235878 Eh
Sum of electronic and zero-point Energies -2233.425463 Eh
Sum of electronic and thermal Energies -2233.403023 Eh
Sum of electronic and thermal Enthalpies -2233.402078 Eh
Sum of electronic and thermal Free Energies -2233.482644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6743 -3.1254 0.4223 6.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9626 -161.3279 -158.1064 15.5903 2.8111 0.8893

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