GENERAL INFO

Title: 000104700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -491.439109198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5535 -1.2779 0.0003 4.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2167 -82.4960 -80.6036 -4.4634 0.0011 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -491.439068518 Eh
Zero-point correction 0.155801 Eh
Thermal correction to Energy 0.165606 Eh
Thermal correction to Enthalpy 0.166550 Eh
Thermal correction to Gibbs Free Energy 0.118651 Eh
Sum of electronic and zero-point Energies -491.283267 Eh
Sum of electronic and thermal Energies -491.273463 Eh
Sum of electronic and thermal Enthalpies -491.272518 Eh
Sum of electronic and thermal Free Energies -491.320418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7211 0.2853 0.0003 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9919 -81.0113 -80.6028 0.0042 -0.0009 -0.0018

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