GENERAL INFO

Title: 000292005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N3
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: -1703.00924330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3080 0.3157 0.2239 7.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2164 -136.9400 -142.2686 7.4842 1.5244 0.6558

JOB |

Energies

Energy Value Units
SCF Done: -1703.00924038 Eh
Zero-point correction 0.293364 Eh
Thermal correction to Energy 0.314830 Eh
Thermal correction to Enthalpy 0.315774 Eh
Thermal correction to Gibbs Free Energy 0.241306 Eh
Sum of electronic and zero-point Energies -1702.715876 Eh
Sum of electronic and thermal Energies -1702.694410 Eh
Sum of electronic and thermal Enthalpies -1702.693466 Eh
Sum of electronic and thermal Free Energies -1702.767935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3157 -0.2163 0.0016 7.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0177 -137.0766 -142.3536 -7.3922 0.0814 0.0698

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