GENERAL INFO

Title: 000023126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 1 N 1
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: -568.783195664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5835 0.6110 0.0016 5.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8184 -82.4059 -103.4135 3.5479 0.0091 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -568.783210145 Eh
Zero-point correction 0.190861 Eh
Thermal correction to Energy 0.203173 Eh
Thermal correction to Enthalpy 0.204117 Eh
Thermal correction to Gibbs Free Energy 0.151684 Eh
Sum of electronic and zero-point Energies -568.592349 Eh
Sum of electronic and thermal Energies -568.580037 Eh
Sum of electronic and thermal Enthalpies -568.579093 Eh
Sum of electronic and thermal Free Energies -568.631526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5609 -0.7899 0.0016 5.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9726 -82.2859 -103.4135 3.9222 -0.0104 -0.0014

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