GENERAL INFO

Title: 000033247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 1 Cl 1 N 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: -1083.39923241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4698 -0.4137 0.0000 2.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7290 -105.9026 -122.4597 -2.0260 0.0013 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1083.39916068 Eh
Zero-point correction 0.196129 Eh
Thermal correction to Energy 0.211375 Eh
Thermal correction to Enthalpy 0.212319 Eh
Thermal correction to Gibbs Free Energy 0.150057 Eh
Sum of electronic and zero-point Energies -1083.203031 Eh
Sum of electronic and thermal Energies -1083.187786 Eh
Sum of electronic and thermal Enthalpies -1083.186842 Eh
Sum of electronic and thermal Free Energies -1083.249103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5008 0.1225 0.0000 2.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4228 -105.5223 -122.4601 -1.2473 -0.0009 0.0023

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