GENERAL INFO

Title: 000031335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -926.834620061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0713 -1.4321 -0.0006 3.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9171 -94.3404 -77.1380 0.1162 -0.0017 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -926.834578478 Eh
Zero-point correction 0.111094 Eh
Thermal correction to Energy 0.122281 Eh
Thermal correction to Enthalpy 0.123225 Eh
Thermal correction to Gibbs Free Energy 0.072868 Eh
Sum of electronic and zero-point Energies -926.723485 Eh
Sum of electronic and thermal Energies -926.712298 Eh
Sum of electronic and thermal Enthalpies -926.711353 Eh
Sum of electronic and thermal Free Energies -926.761710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7469 1.9843 0.0006 3.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8806 -92.7630 -77.1381 5.7883 0.0021 -0.0006

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