GENERAL INFO

Title: 000263607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Br2NO
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: -504.480977184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1382 3.1421 0.0009 3.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6104 -88.6016 -97.9326 -0.6466 -0.0065 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -504.480946152 Eh
Zero-point correction 0.160984 Eh
Thermal correction to Energy 0.173414 Eh
Thermal correction to Enthalpy 0.174358 Eh
Thermal correction to Gibbs Free Energy 0.118262 Eh
Sum of electronic and zero-point Energies -504.319962 Eh
Sum of electronic and thermal Energies -504.307532 Eh
Sum of electronic and thermal Enthalpies -504.306588 Eh
Sum of electronic and thermal Free Energies -504.362684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0190 3.1451 0.0022 3.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4776 -88.7271 -97.9322 -1.5211 -0.0047 -0.0081

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