GENERAL INFO

Title: 000118477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 3 N 2 O 1
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: -2064.52389266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8938 -1.7418 -1.7177 3.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6323 -133.7523 -125.5385 7.7107 -0.3737 -1.3852

JOB |

Energies

Energy Value Units
SCF Done: -2064.52384684 Eh
Zero-point correction 0.191799 Eh
Thermal correction to Energy 0.209238 Eh
Thermal correction to Enthalpy 0.210182 Eh
Thermal correction to Gibbs Free Energy 0.142949 Eh
Sum of electronic and zero-point Energies -2064.332047 Eh
Sum of electronic and thermal Energies -2064.314609 Eh
Sum of electronic and thermal Enthalpies -2064.313665 Eh
Sum of electronic and thermal Free Energies -2064.380898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0512 -1.1244 -1.9457 3.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9649 -132.7514 -127.2676 7.3687 2.0540 -4.0578

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