GENERAL INFO

Title: 000094439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61751
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: -926.924814765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9376 0.3187 0.9990 2.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3145 -89.7164 -81.0581 4.6390 -4.0361 1.5997

JOB |

Energies

Energy Value Units
SCF Done: -926.924875598 Eh
Zero-point correction 0.115349 Eh
Thermal correction to Energy 0.126361 Eh
Thermal correction to Enthalpy 0.127305 Eh
Thermal correction to Gibbs Free Energy 0.076330 Eh
Sum of electronic and zero-point Energies -926.809526 Eh
Sum of electronic and thermal Energies -926.798515 Eh
Sum of electronic and thermal Enthalpies -926.797570 Eh
Sum of electronic and thermal Free Energies -926.848546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8512 -0.9050 0.7809 2.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4169 -83.1545 -89.1086 0.3230 0.7639 6.9738

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