GENERAL INFO

Title: 000283708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl3NO
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: -2086.60404837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1854 -0.0137 -3.3757 3.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0633 -134.3740 -138.1659 4.8775 4.2331 11.8343

JOB |

Energies

Energy Value Units
SCF Done: -2086.60406544 Eh
Zero-point correction 0.208940 Eh
Thermal correction to Energy 0.226348 Eh
Thermal correction to Enthalpy 0.227292 Eh
Thermal correction to Gibbs Free Energy 0.161104 Eh
Sum of electronic and zero-point Energies -2086.395125 Eh
Sum of electronic and thermal Energies -2086.377717 Eh
Sum of electronic and thermal Enthalpies -2086.376773 Eh
Sum of electronic and thermal Free Energies -2086.442962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2288 0.0760 3.3717 3.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6780 -132.5648 -138.4963 -1.3256 -1.3242 13.0812

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