GENERAL INFO

Title: 000050509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Br 2 N 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1004.16180964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3908 -1.4651 -0.1774 1.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2864 -165.7860 -161.1038 3.4315 0.7643 -3.5143

JOB |

Energies

Energy Value Units
SCF Done: -1004.16182252 Eh
Zero-point correction 0.340802 Eh
Thermal correction to Energy 0.363728 Eh
Thermal correction to Enthalpy 0.364672 Eh
Thermal correction to Gibbs Free Energy 0.284581 Eh
Sum of electronic and zero-point Energies -1003.821020 Eh
Sum of electronic and thermal Energies -1003.798095 Eh
Sum of electronic and thermal Enthalpies -1003.797151 Eh
Sum of electronic and thermal Free Energies -1003.877242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4575 -1.4118 0.3600 1.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2547 -164.3039 -162.1413 -3.7377 1.4089 4.0551

Report data Creative Commons License
This HTML file Creative Commons License