GENERAL INFO

Title: 000191878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -567.577884150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1564 -0.8942 0.0000 3.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0118 -89.2469 -101.2269 1.1148 0.0000 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -567.577886466 Eh
Zero-point correction 0.169139 Eh
Thermal correction to Energy 0.180193 Eh
Thermal correction to Enthalpy 0.181138 Eh
Thermal correction to Gibbs Free Energy 0.130912 Eh
Sum of electronic and zero-point Energies -567.408748 Eh
Sum of electronic and thermal Energies -567.397693 Eh
Sum of electronic and thermal Enthalpies -567.396749 Eh
Sum of electronic and thermal Free Energies -567.446975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8246 -1.6690 0.0000 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7700 -90.5914 -101.2255 -0.1222 -0.0004 0.0004

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