GENERAL INFO

Title: 000234744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl3NO
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: -1817.80532589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3853 -0.8090 -0.0553 2.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9896 -97.0892 -97.4992 3.7759 -1.1851 0.5058

JOB |

Energies

Energy Value Units
SCF Done: -1817.80529901 Eh
Zero-point correction 0.124622 Eh
Thermal correction to Energy 0.137189 Eh
Thermal correction to Enthalpy 0.138133 Eh
Thermal correction to Gibbs Free Energy 0.083140 Eh
Sum of electronic and zero-point Energies -1817.680677 Eh
Sum of electronic and thermal Energies -1817.668110 Eh
Sum of electronic and thermal Enthalpies -1817.667166 Eh
Sum of electronic and thermal Free Energies -1817.722159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4749 0.4702 0.0181 2.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8557 -98.7634 -97.2288 3.4095 0.0405 -0.0512

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