GENERAL INFO

Title: 000278522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Br3NO
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: -555.269413796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8443 0.2487 -3.2600 3.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3430 -111.7408 -123.4688 1.3878 -3.8436 -2.3289

JOB |

Energies

Energy Value Units
SCF Done: -555.269437549 Eh
Zero-point correction 0.153977 Eh
Thermal correction to Energy 0.169982 Eh
Thermal correction to Enthalpy 0.170926 Eh
Thermal correction to Gibbs Free Energy 0.106118 Eh
Sum of electronic and zero-point Energies -555.115460 Eh
Sum of electronic and thermal Energies -555.099456 Eh
Sum of electronic and thermal Enthalpies -555.098512 Eh
Sum of electronic and thermal Free Energies -555.163319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6915 1.7012 -2.8868 3.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2596 -112.6681 -122.5229 4.2441 -5.8385 3.5902

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