GENERAL INFO

Title: 000282880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Br2NO2
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: -731.838389580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9389 0.4099 -2.5382 3.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2554 -121.4271 -118.3220 -3.6248 -0.0746 0.8754

JOB |

Energies

Energy Value Units
SCF Done: -731.838348827 Eh
Zero-point correction 0.187784 Eh
Thermal correction to Energy 0.204184 Eh
Thermal correction to Enthalpy 0.205128 Eh
Thermal correction to Gibbs Free Energy 0.138928 Eh
Sum of electronic and zero-point Energies -731.650565 Eh
Sum of electronic and thermal Energies -731.634165 Eh
Sum of electronic and thermal Enthalpies -731.633221 Eh
Sum of electronic and thermal Free Energies -731.699421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0318 -0.6542 -2.4113 3.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1123 -119.9430 -118.9647 -1.6593 4.2144 2.8066

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