GENERAL INFO

Title: 000266203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Br2N6
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: -1010.22813127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6393 -6.2126 -0.2162 6.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0483 -149.2817 -169.2324 7.8084 0.7997 4.6561

JOB |

Energies

Energy Value Units
SCF Done: -1010.22814427 Eh
Zero-point correction 0.284919 Eh
Thermal correction to Energy 0.307437 Eh
Thermal correction to Enthalpy 0.308381 Eh
Thermal correction to Gibbs Free Energy 0.229190 Eh
Sum of electronic and zero-point Energies -1009.943225 Eh
Sum of electronic and thermal Energies -1009.920708 Eh
Sum of electronic and thermal Enthalpies -1009.919763 Eh
Sum of electronic and thermal Free Energies -1009.998954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2285 6.1263 0.1376 6.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8094 -137.0693 -169.5637 5.5387 -0.1318 -3.9563

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