GENERAL INFO

Title: 000246508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl3N2O
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: -1990.84968287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5500 1.4872 0.2806 1.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1247 -133.9360 -121.6064 -15.0008 -0.9968 0.6086

JOB |

Energies

Energy Value Units
SCF Done: -1990.84970043 Eh
Zero-point correction 0.226202 Eh
Thermal correction to Energy 0.244064 Eh
Thermal correction to Enthalpy 0.245008 Eh
Thermal correction to Gibbs Free Energy 0.175726 Eh
Sum of electronic and zero-point Energies -1990.623499 Eh
Sum of electronic and thermal Energies -1990.605636 Eh
Sum of electronic and thermal Enthalpies -1990.604692 Eh
Sum of electronic and thermal Free Energies -1990.673974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3992 1.5157 -0.3705 1.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2829 -131.7822 -121.6538 13.9171 -1.7618 0.1931

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