GENERAL INFO

Title: 000294986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl3N2O
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: -2064.57811827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9069 -2.7178 0.0022 2.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5235 -128.5509 -136.1555 -13.8101 0.0136 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -2064.57808287 Eh
Zero-point correction 0.192483 Eh
Thermal correction to Energy 0.209775 Eh
Thermal correction to Enthalpy 0.210719 Eh
Thermal correction to Gibbs Free Energy 0.143904 Eh
Sum of electronic and zero-point Energies -2064.385600 Eh
Sum of electronic and thermal Energies -2064.368308 Eh
Sum of electronic and thermal Enthalpies -2064.367364 Eh
Sum of electronic and thermal Free Energies -2064.434178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6921 2.7803 0.0003 2.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7332 -127.0947 -136.1540 13.1574 -0.0011 -0.0015

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