GENERAL INFO

Title: 000286251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Br2N2
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: -599.977430333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1407 0.0000 0.0002 5.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9660 -119.0995 -114.0912 0.0006 -0.0008 6.5530

JOB |

Energies

Energy Value Units
SCF Done: -599.977380699 Eh
Zero-point correction 0.211400 Eh
Thermal correction to Energy 0.227229 Eh
Thermal correction to Enthalpy 0.228173 Eh
Thermal correction to Gibbs Free Energy 0.164970 Eh
Sum of electronic and zero-point Energies -599.765980 Eh
Sum of electronic and thermal Energies -599.750152 Eh
Sum of electronic and thermal Enthalpies -599.749208 Eh
Sum of electronic and thermal Free Energies -599.812410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1401 0.0000 0.0000 5.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6957 -122.6383 -110.5483 0.0001 0.0001 -3.5587

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