GENERAL INFO

Title: 000286428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl3NO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -2008.08462964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3420 4.8544 -0.0549 4.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8437 -119.7217 -126.7525 6.8098 -0.0845 -0.1144

JOB |

Energies

Energy Value Units
SCF Done: -2008.08460963 Eh
Zero-point correction 0.153913 Eh
Thermal correction to Energy 0.169088 Eh
Thermal correction to Enthalpy 0.170032 Eh
Thermal correction to Gibbs Free Energy 0.110284 Eh
Sum of electronic and zero-point Energies -2007.930697 Eh
Sum of electronic and thermal Energies -2007.915522 Eh
Sum of electronic and thermal Enthalpies -2007.914578 Eh
Sum of electronic and thermal Free Energies -2007.974325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1898 4.8633 0.0004 4.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2227 -120.5775 -126.7540 -7.0709 -0.0032 -0.0047

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