GENERAL INFO

Title: 000063812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 Br 2 N 2 O 3
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: -1208.36507171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5852 -4.9210 1.2012 5.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8052 -185.0047 -182.7314 22.5978 -4.3164 -0.9096

JOB |

Energies

Energy Value Units
SCF Done: -1208.36504391 Eh
Zero-point correction 0.326927 Eh
Thermal correction to Energy 0.352797 Eh
Thermal correction to Enthalpy 0.353741 Eh
Thermal correction to Gibbs Free Energy 0.265713 Eh
Sum of electronic and zero-point Energies -1208.038117 Eh
Sum of electronic and thermal Energies -1208.012247 Eh
Sum of electronic and thermal Enthalpies -1208.011303 Eh
Sum of electronic and thermal Free Energies -1208.099331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7261 4.8992 -0.9508 5.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9895 -185.6376 -182.9026 -29.0239 2.3552 -1.9488

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