GENERAL INFO

Title: 000175928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Br 2 Cl 2 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: -1614.91981544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4163 -0.5023 0.3743 0.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9404 -150.3966 -144.1552 6.4718 7.8092 -2.3452

JOB |

Energies

Energy Value Units
SCF Done: -1614.91979490 Eh
Zero-point correction 0.204945 Eh
Thermal correction to Energy 0.225564 Eh
Thermal correction to Enthalpy 0.226508 Eh
Thermal correction to Gibbs Free Energy 0.151291 Eh
Sum of electronic and zero-point Energies -1614.714850 Eh
Sum of electronic and thermal Energies -1614.694231 Eh
Sum of electronic and thermal Enthalpies -1614.693287 Eh
Sum of electronic and thermal Free Energies -1614.768504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3049 -0.5295 -0.4382 0.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5122 -149.2454 -144.9899 -5.7197 8.1911 0.6518

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