GENERAL INFO

Title: 000035651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 3 N 3 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: -2269.84368936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6852 -0.0461 -2.8275 8.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8071 -157.6442 -141.4202 -0.0432 -0.8742 0.0420

JOB |

Energies

Energy Value Units
SCF Done: -2269.84368739 Eh
Zero-point correction 0.199063 Eh
Thermal correction to Energy 0.218770 Eh
Thermal correction to Enthalpy 0.219715 Eh
Thermal correction to Gibbs Free Energy 0.145496 Eh
Sum of electronic and zero-point Energies -2269.644624 Eh
Sum of electronic and thermal Energies -2269.624917 Eh
Sum of electronic and thermal Enthalpies -2269.623973 Eh
Sum of electronic and thermal Free Energies -2269.698192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6498 0.0138 -2.9222 8.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1551 -157.6439 -139.9611 -0.0115 3.3924 -0.0832

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