GENERAL INFO

Title: 000225514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Cl3NO2
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: -2277.08410235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4046 0.9612 1.9650 2.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4633 -162.8969 -159.2300 10.8231 -1.8769 -0.5999

JOB |

Energies

Energy Value Units
SCF Done: -2277.08396794 Eh
Zero-point correction 0.254024 Eh
Thermal correction to Energy 0.275050 Eh
Thermal correction to Enthalpy 0.275994 Eh
Thermal correction to Gibbs Free Energy 0.199640 Eh
Sum of electronic and zero-point Energies -2276.829944 Eh
Sum of electronic and thermal Energies -2276.808918 Eh
Sum of electronic and thermal Enthalpies -2276.807974 Eh
Sum of electronic and thermal Free Energies -2276.884328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2702 2.1317 0.7744 2.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0827 -158.8564 -158.1239 3.3680 -11.3954 -2.6794

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