GENERAL INFO

Title: 000261810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H22BrN3O2
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: -1444.46832151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8203 0.7354 1.4163 2.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6892 -188.3889 -214.7168 1.5588 3.3571 -5.6433

JOB |

Energies

Energy Value Units
SCF Done: -1444.46825311 Eh
Zero-point correction 0.434784 Eh
Thermal correction to Energy 0.464246 Eh
Thermal correction to Enthalpy 0.465190 Eh
Thermal correction to Gibbs Free Energy 0.367138 Eh
Sum of electronic and zero-point Energies -1444.033469 Eh
Sum of electronic and thermal Energies -1444.004007 Eh
Sum of electronic and thermal Enthalpies -1444.003063 Eh
Sum of electronic and thermal Free Energies -1444.101115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8636 0.7639 -1.3436 2.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0073 -188.9768 -212.5774 -1.5529 2.9125 6.6711

Report data Creative Commons License
This HTML file Creative Commons License