GENERAL INFO

Title: 000245113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H9Br4NO2
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: -1063.04634384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4635 0.5900 -0.2926 0.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9260 -193.6761 -197.1515 -0.8532 0.8406 -9.5713

JOB |

Energies

Energy Value Units
SCF Done: -1063.04636704 Eh
Zero-point correction 0.236499 Eh
Thermal correction to Energy 0.260558 Eh
Thermal correction to Enthalpy 0.261502 Eh
Thermal correction to Gibbs Free Energy 0.178195 Eh
Sum of electronic and zero-point Energies -1062.809868 Eh
Sum of electronic and thermal Energies -1062.785809 Eh
Sum of electronic and thermal Enthalpies -1062.784865 Eh
Sum of electronic and thermal Free Energies -1062.868172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4568 0.5401 0.3849 0.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0522 -196.7619 -194.1126 1.8929 1.9198 9.6210

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