GENERAL INFO

Title: 000179818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -665.765593974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7277 -0.6242 3.2086 6.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1326 -119.9212 -134.6857 2.7193 -1.0573 2.2330

JOB |

Energies

Energy Value Units
SCF Done: -665.765606827 Eh
Zero-point correction 0.184654 Eh
Thermal correction to Energy 0.203720 Eh
Thermal correction to Enthalpy 0.204664 Eh
Thermal correction to Gibbs Free Energy 0.131612 Eh
Sum of electronic and zero-point Energies -665.580952 Eh
Sum of electronic and thermal Energies -665.561887 Eh
Sum of electronic and thermal Enthalpies -665.560943 Eh
Sum of electronic and thermal Free Energies -665.633995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2039 -2.2674 3.3564 6.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4425 -122.2077 -133.1524 1.8901 6.6718 2.6487

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