GENERAL INFO

Title: 000002982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Br 2 N 1 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: -1155.35684853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0578 -0.4066 1.4272 2.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5614 -181.1422 -191.5633 -8.8637 -2.1561 -13.8778

JOB |

Energies

Energy Value Units
SCF Done: -1155.35681861 Eh
Zero-point correction 0.349206 Eh
Thermal correction to Energy 0.377210 Eh
Thermal correction to Enthalpy 0.378154 Eh
Thermal correction to Gibbs Free Energy 0.283867 Eh
Sum of electronic and zero-point Energies -1155.007613 Eh
Sum of electronic and thermal Energies -1154.979609 Eh
Sum of electronic and thermal Enthalpies -1154.978664 Eh
Sum of electronic and thermal Free Energies -1155.072952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5189 0.1197 0.2850 2.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8695 -186.5434 -180.5565 -16.5816 10.7638 8.7278

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