GENERAL INFO

Title: 000184308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Br 1 Cl 2 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: -1389.55694594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5571 0.7502 2.2940 4.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3195 -105.6898 -96.1720 6.8620 2.4287 -2.1795

JOB |

Energies

Energy Value Units
SCF Done: -1389.55693531 Eh
Zero-point correction 0.155712 Eh
Thermal correction to Energy 0.170229 Eh
Thermal correction to Enthalpy 0.171173 Eh
Thermal correction to Gibbs Free Energy 0.110952 Eh
Sum of electronic and zero-point Energies -1389.401223 Eh
Sum of electronic and thermal Energies -1389.386706 Eh
Sum of electronic and thermal Enthalpies -1389.385762 Eh
Sum of electronic and thermal Free Energies -1389.445983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8478 -0.6334 -1.8089 4.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3610 -104.5718 -97.7937 -3.6117 -4.0022 -4.2763

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