GENERAL INFO

Title: 000229958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H11Br2NO2
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: -1037.45501129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0015 1.0457 3.3662 6.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1004 -172.8026 -176.9542 3.4904 9.5255 0.0309

JOB |

Energies

Energy Value Units
SCF Done: -1037.45501578 Eh
Zero-point correction 0.255141 Eh
Thermal correction to Energy 0.276966 Eh
Thermal correction to Enthalpy 0.277910 Eh
Thermal correction to Gibbs Free Energy 0.199637 Eh
Sum of electronic and zero-point Energies -1037.199875 Eh
Sum of electronic and thermal Energies -1037.178050 Eh
Sum of electronic and thermal Enthalpies -1037.177105 Eh
Sum of electronic and thermal Free Energies -1037.255379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3553 -4.2972 -0.1034 6.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8509 -175.4129 -173.1698 -18.4844 -0.4224 -0.9654

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