GENERAL INFO

Title: 000095761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 3 N 1 O 2
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: -2084.41388989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8585 0.6760 -2.1804 3.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7786 -131.3668 -124.9492 3.7437 3.4742 0.3984

JOB |

Energies

Energy Value Units
SCF Done: -2084.41388356 Eh
Zero-point correction 0.179178 Eh
Thermal correction to Energy 0.196382 Eh
Thermal correction to Enthalpy 0.197326 Eh
Thermal correction to Gibbs Free Energy 0.130701 Eh
Sum of electronic and zero-point Energies -2084.234706 Eh
Sum of electronic and thermal Energies -2084.217501 Eh
Sum of electronic and thermal Enthalpies -2084.216557 Eh
Sum of electronic and thermal Free Energies -2084.283182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8549 -0.1478 -2.2823 3.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1754 -130.1004 -125.6777 5.1946 3.7392 2.4002

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