GENERAL INFO

Title: 000278741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175781
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: -2008.10023826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3010 -1.8530 0.6021 1.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0955 -127.3478 -126.5879 -16.2502 0.3914 -0.2958

JOB |

Energies

Energy Value Units
SCF Done: -2008.10028438 Eh
Zero-point correction 0.155354 Eh
Thermal correction to Energy 0.169890 Eh
Thermal correction to Enthalpy 0.170834 Eh
Thermal correction to Gibbs Free Energy 0.112561 Eh
Sum of electronic and zero-point Energies -2007.944931 Eh
Sum of electronic and thermal Energies -2007.930395 Eh
Sum of electronic and thermal Enthalpies -2007.929451 Eh
Sum of electronic and thermal Free Energies -2007.987723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5025 -1.7686 0.7125 1.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3877 -123.8055 -126.4950 -17.8737 1.6376 -0.3869

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