GENERAL INFO

Title: 000245667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18Br3N3O3
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: -897.077437596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4711 0.9273 -6.5736 6.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0489 -178.4397 -147.5011 1.4436 -0.3055 -0.5942

JOB |

Energies

Energy Value Units
SCF Done: -897.077489013 Eh
Zero-point correction 0.299709 Eh
Thermal correction to Energy 0.323319 Eh
Thermal correction to Enthalpy 0.324263 Eh
Thermal correction to Gibbs Free Energy 0.238603 Eh
Sum of electronic and zero-point Energies -896.777780 Eh
Sum of electronic and thermal Energies -896.754170 Eh
Sum of electronic and thermal Enthalpies -896.753226 Eh
Sum of electronic and thermal Free Energies -896.838886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2323 -0.2447 6.6829 6.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0302 -177.0124 -142.5283 -0.1133 1.9988 -9.2027

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