GENERAL INFO

Title: 000146856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Br 3 N 3 O 1
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: -511.209332317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4947 0.4853 3.3615 6.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2620 -105.1649 -106.5906 6.3089 -4.5021 3.6082

JOB |

Energies

Energy Value Units
SCF Done: -511.209324052 Eh
Zero-point correction 0.119506 Eh
Thermal correction to Energy 0.134252 Eh
Thermal correction to Enthalpy 0.135196 Eh
Thermal correction to Gibbs Free Energy 0.073573 Eh
Sum of electronic and zero-point Energies -511.089818 Eh
Sum of electronic and thermal Energies -511.075072 Eh
Sum of electronic and thermal Enthalpies -511.074128 Eh
Sum of electronic and thermal Free Energies -511.135751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9193 3.2578 3.9680 6.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6636 -104.2430 -105.8088 -2.0253 -8.5729 6.3537

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