GENERAL INFO

Title: 000038268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -917.230659261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5262 1.2307 2.4202 3.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2393 -142.3268 -158.1452 -3.8161 -2.7454 -13.7617

JOB |

Energies

Energy Value Units
SCF Done: -917.230703645 Eh
Zero-point correction 0.354466 Eh
Thermal correction to Energy 0.375276 Eh
Thermal correction to Enthalpy 0.376220 Eh
Thermal correction to Gibbs Free Energy 0.300332 Eh
Sum of electronic and zero-point Energies -916.876237 Eh
Sum of electronic and thermal Energies -916.855428 Eh
Sum of electronic and thermal Enthalpies -916.854484 Eh
Sum of electronic and thermal Free Energies -916.930372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4975 1.6420 0.8778 3.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0931 -151.8813 -140.7610 -8.6885 -1.5844 -10.0820

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