GENERAL INFO

Title: 000224802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21Cl2N3O
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: -1780.56596237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7609 -0.5951 -2.2109 6.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9374 -138.6907 -145.5590 -13.9304 8.4888 6.3641

JOB |

Energies

Energy Value Units
SCF Done: -1780.56597660 Eh
Zero-point correction 0.344912 Eh
Thermal correction to Energy 0.367853 Eh
Thermal correction to Enthalpy 0.368797 Eh
Thermal correction to Gibbs Free Energy 0.289814 Eh
Sum of electronic and zero-point Energies -1780.221064 Eh
Sum of electronic and thermal Energies -1780.198123 Eh
Sum of electronic and thermal Enthalpies -1780.197179 Eh
Sum of electronic and thermal Free Energies -1780.276162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9209 1.4461 -1.1339 6.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2189 -149.8812 -136.3117 -16.0574 -8.2500 -0.2070

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