GENERAL INFO

Title: 000179078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 1 Cl 2 N 3 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: -1673.16454455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3330 -0.4437 2.4552 2.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3667 -134.7668 -143.1617 8.3956 -12.6741 4.3034

JOB |

Energies

Energy Value Units
SCF Done: -1673.16452409 Eh
Zero-point correction 0.205901 Eh
Thermal correction to Energy 0.225071 Eh
Thermal correction to Enthalpy 0.226015 Eh
Thermal correction to Gibbs Free Energy 0.153206 Eh
Sum of electronic and zero-point Energies -1672.958623 Eh
Sum of electronic and thermal Energies -1672.939454 Eh
Sum of electronic and thermal Enthalpies -1672.938509 Eh
Sum of electronic and thermal Free Energies -1673.011318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3301 -2.4939 0.0772 2.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9963 -141.8098 -133.8975 -14.8663 6.2998 3.5218

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