GENERAL INFO

Title: 000261777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrClN
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: -1028.16692033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2294 -0.6991 -0.0028 0.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4819 -103.3853 -114.8708 -2.6108 -0.0113 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1028.16692977 Eh
Zero-point correction 0.181763 Eh
Thermal correction to Energy 0.195215 Eh
Thermal correction to Enthalpy 0.196159 Eh
Thermal correction to Gibbs Free Energy 0.140885 Eh
Sum of electronic and zero-point Energies -1027.985167 Eh
Sum of electronic and thermal Energies -1027.971715 Eh
Sum of electronic and thermal Enthalpies -1027.970770 Eh
Sum of electronic and thermal Free Energies -1028.026045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3289 -0.6574 -0.0028 0.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4909 -104.2751 -114.8707 -0.1681 -0.0093 -0.0017

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