GENERAL INFO

Title: 000241474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21Br4NO2
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: -1032.14394397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2788 6.9641 -4.9603 8.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9608 -195.2414 -202.7962 5.5405 0.6868 0.5516

JOB |

Energies

Energy Value Units
SCF Done: -1032.14383166 Eh
Zero-point correction 0.364298 Eh
Thermal correction to Energy 0.390837 Eh
Thermal correction to Enthalpy 0.391781 Eh
Thermal correction to Gibbs Free Energy 0.302175 Eh
Sum of electronic and zero-point Energies -1031.779534 Eh
Sum of electronic and thermal Energies -1031.752995 Eh
Sum of electronic and thermal Enthalpies -1031.752051 Eh
Sum of electronic and thermal Free Energies -1031.841657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4574 8.7139 0.4886 8.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8808 -186.2497 -199.4939 3.7546 4.8417 5.6754

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