GENERAL INFO

Title: 000207069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1131.07839132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2928 -0.3765 -1.6963 1.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3126 -146.7765 -181.4241 3.3936 -2.3196 -9.2547

JOB |

Energies

Energy Value Units
SCF Done: -1131.07838027 Eh
Zero-point correction 0.293702 Eh
Thermal correction to Energy 0.317889 Eh
Thermal correction to Enthalpy 0.318833 Eh
Thermal correction to Gibbs Free Energy 0.235312 Eh
Sum of electronic and zero-point Energies -1130.784678 Eh
Sum of electronic and thermal Energies -1130.760491 Eh
Sum of electronic and thermal Enthalpies -1130.759547 Eh
Sum of electronic and thermal Free Energies -1130.843068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3275 -0.5827 1.6303 1.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2290 -150.2702 -179.5599 -3.5972 -2.2631 14.2632

Report data Creative Commons License
This HTML file Creative Commons License