GENERAL INFO

Title: 000286438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl3N
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: -1932.93683457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4739 -4.2860 0.0001 4.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5336 -122.0403 -121.2688 -6.8105 -0.0002 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1932.93687267 Eh
Zero-point correction 0.150018 Eh
Thermal correction to Energy 0.163570 Eh
Thermal correction to Enthalpy 0.164514 Eh
Thermal correction to Gibbs Free Energy 0.108596 Eh
Sum of electronic and zero-point Energies -1932.786855 Eh
Sum of electronic and thermal Energies -1932.773303 Eh
Sum of electronic and thermal Enthalpies -1932.772359 Eh
Sum of electronic and thermal Free Energies -1932.828276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3567 -4.7593 -0.0001 4.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0236 -115.2038 -121.2688 11.1674 0.0001 -0.0007

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