GENERAL INFO

Title: 000270172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8Cl3NO2
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: -2198.59888420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3380 2.6707 0.6949 2.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3129 -130.8024 -148.4186 -4.6298 -1.2083 4.7056

JOB |

Energies

Energy Value Units
SCF Done: -2198.59881727 Eh
Zero-point correction 0.196504 Eh
Thermal correction to Energy 0.215226 Eh
Thermal correction to Enthalpy 0.216170 Eh
Thermal correction to Gibbs Free Energy 0.146666 Eh
Sum of electronic and zero-point Energies -2198.402313 Eh
Sum of electronic and thermal Energies -2198.383591 Eh
Sum of electronic and thermal Enthalpies -2198.382647 Eh
Sum of electronic and thermal Free Energies -2198.452151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4687 2.7400 -0.0049 2.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7216 -128.7482 -149.5938 6.7499 0.0133 -0.0546

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