GENERAL INFO

Title: 000270697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl3NO
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: -2008.10812105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5482 -1.4262 -0.0115 2.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6175 -123.0518 -126.5279 -10.8101 -0.0392 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -2008.10811986 Eh
Zero-point correction 0.155068 Eh
Thermal correction to Energy 0.169744 Eh
Thermal correction to Enthalpy 0.170688 Eh
Thermal correction to Gibbs Free Energy 0.111228 Eh
Sum of electronic and zero-point Energies -2007.953051 Eh
Sum of electronic and thermal Energies -2007.938376 Eh
Sum of electronic and thermal Enthalpies -2007.937432 Eh
Sum of electronic and thermal Free Energies -2007.996892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5323 1.4544 0.0083 2.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8009 -123.8854 -126.5279 11.5513 0.0180 0.0050

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