GENERAL INFO

Title: 000295466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl3NO2
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: -2123.67537328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0253 0.0885 -0.0052 1.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5202 -128.7586 -140.2861 2.0768 0.1700 0.0610

JOB |

Energies

Energy Value Units
SCF Done: -2123.67536001 Eh
Zero-point correction 0.206472 Eh
Thermal correction to Energy 0.224676 Eh
Thermal correction to Enthalpy 0.225620 Eh
Thermal correction to Gibbs Free Energy 0.156424 Eh
Sum of electronic and zero-point Energies -2123.468888 Eh
Sum of electronic and thermal Energies -2123.450684 Eh
Sum of electronic and thermal Enthalpies -2123.449740 Eh
Sum of electronic and thermal Free Energies -2123.518936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0244 0.0993 0.0124 1.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1054 -128.8517 -140.2879 -2.5043 -0.0128 -0.0116

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