GENERAL INFO

Title: 000251738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrIN5
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: -684.205507659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9774 0.2784 -0.1160 3.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9410 -103.2077 -129.9392 -2.3736 -0.6978 4.5140

JOB |

Energies

Energy Value Units
SCF Done: -684.205556454 Eh
Zero-point correction 0.184691 Eh
Thermal correction to Energy 0.200768 Eh
Thermal correction to Enthalpy 0.201712 Eh
Thermal correction to Gibbs Free Energy 0.137953 Eh
Sum of electronic and zero-point Energies -684.020865 Eh
Sum of electronic and thermal Energies -684.004789 Eh
Sum of electronic and thermal Enthalpies -684.003845 Eh
Sum of electronic and thermal Free Energies -684.067603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9569 0.4944 0.0133 3.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9905 -101.6702 -130.6862 1.7038 -0.0324 -0.0361

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