GENERAL INFO

Title: 000273070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14BrNO3
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: -1101.09312432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0146 0.6196 1.3614 3.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6684 -162.1529 -161.9798 -20.7805 3.9317 -1.0329

JOB |

Energies

Energy Value Units
SCF Done: -1101.09308998 Eh
Zero-point correction 0.292226 Eh
Thermal correction to Energy 0.312655 Eh
Thermal correction to Enthalpy 0.313599 Eh
Thermal correction to Gibbs Free Energy 0.241658 Eh
Sum of electronic and zero-point Energies -1100.800864 Eh
Sum of electronic and thermal Energies -1100.780435 Eh
Sum of electronic and thermal Enthalpies -1100.779491 Eh
Sum of electronic and thermal Free Energies -1100.851432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0071 -0.0276 1.5103 3.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5235 -156.8936 -161.9660 -25.5260 -0.0668 1.8967

Report data Creative Commons License
This HTML file Creative Commons License