GENERAL INFO

Title: 000265450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl3N4O
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: -2330.88737932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1685 0.5866 -1.1080 1.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4126 -190.1712 -168.4558 0.9707 7.7926 0.8288

JOB |

Energies

Energy Value Units
SCF Done: -2330.88736997 Eh
Zero-point correction 0.314209 Eh
Thermal correction to Energy 0.338852 Eh
Thermal correction to Enthalpy 0.339796 Eh
Thermal correction to Gibbs Free Energy 0.253716 Eh
Sum of electronic and zero-point Energies -2330.573161 Eh
Sum of electronic and thermal Energies -2330.548518 Eh
Sum of electronic and thermal Enthalpies -2330.547574 Eh
Sum of electronic and thermal Free Energies -2330.633654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1554 -0.5986 1.1154 1.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1125 -190.2712 -168.6810 -0.5299 -8.5645 0.8354

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