GENERAL INFO

Title: 000039625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 Br 1 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: -1064.16541374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3570 -1.1157 1.1577 2.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4900 -149.3199 -151.9322 4.8819 4.1739 2.5533

JOB |

Energies

Energy Value Units
SCF Done: -1064.16543210 Eh
Zero-point correction 0.311115 Eh
Thermal correction to Energy 0.331171 Eh
Thermal correction to Enthalpy 0.332116 Eh
Thermal correction to Gibbs Free Energy 0.260746 Eh
Sum of electronic and zero-point Energies -1063.854317 Eh
Sum of electronic and thermal Energies -1063.834261 Eh
Sum of electronic and thermal Enthalpies -1063.833316 Eh
Sum of electronic and thermal Free Energies -1063.904686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2656 1.1029 -1.2676 2.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9872 -149.2532 -151.6072 -3.8252 -5.1193 2.9409

Report data Creative Commons License
This HTML file Creative Commons License