GENERAL INFO

Title: 000076099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Br 1 Cl 1 N 1 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: -1294.98802480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1185 -4.0736 -1.9159 6.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0319 -158.1692 -132.1741 -11.9421 -4.2629 5.8656

JOB |

Energies

Energy Value Units
SCF Done: -1294.98806854 Eh
Zero-point correction 0.248771 Eh
Thermal correction to Energy 0.268781 Eh
Thermal correction to Enthalpy 0.269725 Eh
Thermal correction to Gibbs Free Energy 0.196482 Eh
Sum of electronic and zero-point Energies -1294.739297 Eh
Sum of electronic and thermal Energies -1294.719287 Eh
Sum of electronic and thermal Enthalpies -1294.718343 Eh
Sum of electronic and thermal Free Energies -1294.791587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9947 2.7820 1.6695 6.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4112 -152.2094 -131.8883 16.1860 0.9196 7.3099

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