GENERAL INFO

Title: 000207017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl2N3
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: -1741.08519663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2505 1.6206 0.0302 2.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3190 -127.2162 -167.1386 4.4466 -3.1871 -5.7217

JOB |

Energies

Energy Value Units
SCF Done: -1741.08521473 Eh
Zero-point correction 0.304400 Eh
Thermal correction to Energy 0.324735 Eh
Thermal correction to Enthalpy 0.325679 Eh
Thermal correction to Gibbs Free Energy 0.250923 Eh
Sum of electronic and zero-point Energies -1740.780815 Eh
Sum of electronic and thermal Energies -1740.760480 Eh
Sum of electronic and thermal Enthalpies -1740.759536 Eh
Sum of electronic and thermal Free Energies -1740.834292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1417 0.4997 -1.6902 2.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4908 -166.1297 -129.6531 -1.0184 7.2055 -8.9550

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