GENERAL INFO

Title: 000246906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151353
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: -1990.85247026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7375 1.1173 0.3480 2.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9903 -137.3100 -121.7599 -10.5986 0.4230 -0.6504

JOB |

Energies

Energy Value Units
SCF Done: -1990.85240805 Eh
Zero-point correction 0.226404 Eh
Thermal correction to Energy 0.244183 Eh
Thermal correction to Enthalpy 0.245127 Eh
Thermal correction to Gibbs Free Energy 0.176356 Eh
Sum of electronic and zero-point Energies -1990.626004 Eh
Sum of electronic and thermal Energies -1990.608225 Eh
Sum of electronic and thermal Enthalpies -1990.607281 Eh
Sum of electronic and thermal Free Energies -1990.676052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8696 0.8663 -0.3771 2.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5989 -134.6817 -121.8846 12.7523 -0.0129 1.2568

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