GENERAL INFO

Title: 000042737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 Cl 1 N 1 O 3
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: -983.497236190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4354 -2.1910 -0.0010 4.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6775 -80.1318 -84.6661 1.3494 0.0044 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -983.497246388 Eh
Zero-point correction 0.083397 Eh
Thermal correction to Energy 0.093517 Eh
Thermal correction to Enthalpy 0.094461 Eh
Thermal correction to Gibbs Free Energy 0.046008 Eh
Sum of electronic and zero-point Energies -983.413849 Eh
Sum of electronic and thermal Energies -983.403729 Eh
Sum of electronic and thermal Enthalpies -983.402785 Eh
Sum of electronic and thermal Free Energies -983.451238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6504 4.6639 -0.0010 4.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2987 -91.4936 -84.6662 11.8155 -0.0085 -0.0015

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