GENERAL INFO

Title: 000256871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21Cl3N2O
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: -2300.07349150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2181 1.1799 -0.9646 1.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2821 -181.3060 -179.2881 -3.8280 -7.5762 0.9644

JOB |

Energies

Energy Value Units
SCF Done: -2300.07330117 Eh
Zero-point correction 0.361658 Eh
Thermal correction to Energy 0.385846 Eh
Thermal correction to Enthalpy 0.386791 Eh
Thermal correction to Gibbs Free Energy 0.302037 Eh
Sum of electronic and zero-point Energies -2299.711643 Eh
Sum of electronic and thermal Energies -2299.687455 Eh
Sum of electronic and thermal Enthalpies -2299.686510 Eh
Sum of electronic and thermal Free Energies -2299.771264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2403 1.0430 1.1066 1.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7501 -181.7105 -179.5020 4.2452 -7.8460 -1.7322

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