GENERAL INFO

Title: 000239784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl3NO2
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: -2353.14711144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1450 -2.2643 -0.3769 2.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3787 -175.3860 -168.0072 -8.6829 -4.5693 -2.6181

JOB |

Energies

Energy Value Units
SCF Done: -2353.14711607 Eh
Zero-point correction 0.262116 Eh
Thermal correction to Energy 0.285104 Eh
Thermal correction to Enthalpy 0.286048 Eh
Thermal correction to Gibbs Free Energy 0.204644 Eh
Sum of electronic and zero-point Energies -2352.885000 Eh
Sum of electronic and thermal Energies -2352.862012 Eh
Sum of electronic and thermal Enthalpies -2352.861068 Eh
Sum of electronic and thermal Free Energies -2352.942472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1210 2.2883 -0.1972 2.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3321 -176.2507 -167.9323 -8.9665 4.2854 2.3208

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