GENERAL INFO

Title: 000052631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -2194.94736414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9178 5.1910 -1.1430 6.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0058 -128.9755 -147.2443 11.0546 -4.2014 -3.0200

JOB |

Energies

Energy Value Units
SCF Done: -2194.94738583 Eh
Zero-point correction 0.211042 Eh
Thermal correction to Energy 0.230970 Eh
Thermal correction to Enthalpy 0.231914 Eh
Thermal correction to Gibbs Free Energy 0.158260 Eh
Sum of electronic and zero-point Energies -2194.736344 Eh
Sum of electronic and thermal Energies -2194.716416 Eh
Sum of electronic and thermal Enthalpies -2194.715472 Eh
Sum of electronic and thermal Free Energies -2194.789126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7546 -5.3416 -0.8043 6.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3633 -129.7708 -147.3285 5.7505 2.7126 2.3090

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