GENERAL INFO

Title: 000078323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Br 1 Cl 1 N 2 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: -928.093472364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0266 2.3058 0.4637 4.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9136 -80.3478 -81.9745 4.9926 12.6226 -1.8049

JOB |

Energies

Energy Value Units
SCF Done: -928.093460095 Eh
Zero-point correction 0.134917 Eh
Thermal correction to Energy 0.148305 Eh
Thermal correction to Enthalpy 0.149249 Eh
Thermal correction to Gibbs Free Energy 0.092409 Eh
Sum of electronic and zero-point Energies -927.958543 Eh
Sum of electronic and thermal Energies -927.945155 Eh
Sum of electronic and thermal Enthalpies -927.944211 Eh
Sum of electronic and thermal Free Energies -928.001051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7279 2.5823 -1.0857 4.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9378 -79.7374 -85.8470 -3.2530 9.1439 3.0959

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