GENERAL INFO

Title: 000059279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Br 1 N 3
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: -679.324052587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6612 4.7308 0.5328 6.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5040 -100.4879 -114.5980 0.1713 -3.5469 0.5620

JOB |

Energies

Energy Value Units
SCF Done: -679.324083532 Eh
Zero-point correction 0.224320 Eh
Thermal correction to Energy 0.239034 Eh
Thermal correction to Enthalpy 0.239978 Eh
Thermal correction to Gibbs Free Energy 0.180799 Eh
Sum of electronic and zero-point Energies -679.099764 Eh
Sum of electronic and thermal Energies -679.085049 Eh
Sum of electronic and thermal Enthalpies -679.084105 Eh
Sum of electronic and thermal Free Energies -679.143284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6452 3.7064 0.8737 6.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5849 -97.4558 -114.4263 -2.0320 -4.5199 0.8136

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