GENERAL INFO

Title: 000250062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15BrN4O2
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: -1076.31981992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4097 3.1262 -0.0004 8.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5371 -140.1821 -151.6131 7.9935 -0.0490 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -1076.31981134 Eh
Zero-point correction 0.297050 Eh
Thermal correction to Energy 0.318546 Eh
Thermal correction to Enthalpy 0.319490 Eh
Thermal correction to Gibbs Free Energy 0.243491 Eh
Sum of electronic and zero-point Energies -1076.022762 Eh
Sum of electronic and thermal Energies -1076.001265 Eh
Sum of electronic and thermal Enthalpies -1076.000321 Eh
Sum of electronic and thermal Free Energies -1076.076321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0713 3.9183 0.0020 8.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7472 -140.1742 -151.6154 -5.9539 -0.0049 0.0034

Report data Creative Commons License
This HTML file Creative Commons License