GENERAL INFO

Title: 000219959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12Br2N2
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: -638.035746591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1698 -2.6393 -1.6426 3.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9869 -118.8511 -113.5204 6.7864 -7.8981 0.5654

JOB |

Energies

Energy Value Units
SCF Done: -638.035702468 Eh
Zero-point correction 0.218737 Eh
Thermal correction to Energy 0.235353 Eh
Thermal correction to Enthalpy 0.236297 Eh
Thermal correction to Gibbs Free Energy 0.170798 Eh
Sum of electronic and zero-point Energies -637.816965 Eh
Sum of electronic and thermal Energies -637.800349 Eh
Sum of electronic and thermal Enthalpies -637.799405 Eh
Sum of electronic and thermal Free Energies -637.864905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6931 1.5295 2.4143 3.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4396 -115.2171 -111.1651 -11.7041 6.5241 -3.0321

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