GENERAL INFO

Title: 000290509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17Cl3N2O
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: -2069.35203784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6533 -1.2995 -0.3561 1.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8614 -158.7582 -132.6827 -1.4749 1.3969 2.8409

JOB |

Energies

Energy Value Units
SCF Done: -2069.35209940 Eh
Zero-point correction 0.283301 Eh
Thermal correction to Energy 0.303680 Eh
Thermal correction to Enthalpy 0.304624 Eh
Thermal correction to Gibbs Free Energy 0.228624 Eh
Sum of electronic and zero-point Energies -2069.068798 Eh
Sum of electronic and thermal Energies -2069.048419 Eh
Sum of electronic and thermal Enthalpies -2069.047475 Eh
Sum of electronic and thermal Free Energies -2069.123475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5347 1.3432 0.3912 1.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4758 -159.0868 -132.5714 3.1857 -1.6340 2.0607

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