GENERAL INFO

Title: 000269045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H11Br2NO3
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: -1112.58960100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9057 0.3439 -1.0690 7.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3336 -175.0960 -172.5521 -4.6524 2.2940 -4.7077

JOB |

Energies

Energy Value Units
SCF Done: -1112.58962186 Eh
Zero-point correction 0.259837 Eh
Thermal correction to Energy 0.282311 Eh
Thermal correction to Enthalpy 0.283255 Eh
Thermal correction to Gibbs Free Energy 0.203563 Eh
Sum of electronic and zero-point Energies -1112.329785 Eh
Sum of electronic and thermal Energies -1112.307311 Eh
Sum of electronic and thermal Enthalpies -1112.306367 Eh
Sum of electronic and thermal Free Energies -1112.386059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7603 -1.6988 0.8107 7.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8344 -170.6941 -173.9081 6.2363 -0.4573 5.1491

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