GENERAL INFO

Title: 000128208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 3 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -2048.50033057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1652 -6.0598 -0.2552 6.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6581 -124.8064 -131.1496 -2.8576 4.0659 -1.9506

JOB |

Energies

Energy Value Units
SCF Done: -2048.50033916 Eh
Zero-point correction 0.204337 Eh
Thermal correction to Energy 0.220797 Eh
Thermal correction to Enthalpy 0.221741 Eh
Thermal correction to Gibbs Free Energy 0.157318 Eh
Sum of electronic and zero-point Energies -2048.296003 Eh
Sum of electronic and thermal Energies -2048.279542 Eh
Sum of electronic and thermal Enthalpies -2048.278598 Eh
Sum of electronic and thermal Free Energies -2048.343022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4251 -5.9197 1.0337 6.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0559 -121.1126 -131.9764 0.8567 4.2371 1.3409

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