GENERAL INFO

Title: 000266368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16Br2N6
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: -1201.56957458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.8595 -0.0042 0.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2519 -182.6256 -202.3830 -0.0104 -0.0154 0.1056

JOB |

Energies

Energy Value Units
SCF Done: -1201.56957856 Eh
Zero-point correction 0.333633 Eh
Thermal correction to Energy 0.359733 Eh
Thermal correction to Enthalpy 0.360677 Eh
Thermal correction to Gibbs Free Energy 0.270595 Eh
Sum of electronic and zero-point Energies -1201.235945 Eh
Sum of electronic and thermal Energies -1201.209845 Eh
Sum of electronic and thermal Enthalpies -1201.208901 Eh
Sum of electronic and thermal Free Energies -1201.298983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.8594 0.0005 0.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2487 -181.3210 -202.3864 -0.0004 -0.0896 0.0203

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