GENERAL INFO

Title: 000276510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl6N5
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: -3729.61178828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7211 3.0937 0.1954 4.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4500 -182.5661 -212.3876 4.3362 3.0267 -4.6863

JOB |

Energies

Energy Value Units
SCF Done: -3729.61175977 Eh
Zero-point correction 0.348369 Eh
Thermal correction to Energy 0.377831 Eh
Thermal correction to Enthalpy 0.378775 Eh
Thermal correction to Gibbs Free Energy 0.281906 Eh
Sum of electronic and zero-point Energies -3729.263390 Eh
Sum of electronic and thermal Energies -3729.233929 Eh
Sum of electronic and thermal Enthalpies -3729.232985 Eh
Sum of electronic and thermal Free Energies -3729.329854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6193 3.1804 0.1937 4.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7988 -181.2746 -212.2194 3.7430 2.5585 -5.1709

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