GENERAL INFO

Title: 000135466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Br 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -817.149352474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0179 0.8174 -0.0327 10.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9767 -90.4937 -135.1602 -21.4134 0.0909 -0.5473

JOB |

Energies

Energy Value Units
SCF Done: -817.149331302 Eh
Zero-point correction 0.293958 Eh
Thermal correction to Energy 0.312434 Eh
Thermal correction to Enthalpy 0.313378 Eh
Thermal correction to Gibbs Free Energy 0.246643 Eh
Sum of electronic and zero-point Energies -816.855373 Eh
Sum of electronic and thermal Energies -816.836898 Eh
Sum of electronic and thermal Enthalpies -816.835954 Eh
Sum of electronic and thermal Free Energies -816.902688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1603 0.3861 0.0027 14.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4119 -82.3103 -135.1656 23.9526 -0.0172 0.0074

Report data Creative Commons License
This HTML file Creative Commons License