GENERAL INFO

Title: 000203476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Br 1 N 4
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: -813.077981234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2655 -0.8732 -0.0391 5.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1953 -126.5679 -119.8514 5.9731 -2.6984 0.7668

JOB |

Energies

Energy Value Units
SCF Done: -813.078026026 Eh
Zero-point correction 0.297376 Eh
Thermal correction to Energy 0.315034 Eh
Thermal correction to Enthalpy 0.315978 Eh
Thermal correction to Gibbs Free Energy 0.250195 Eh
Sum of electronic and zero-point Energies -812.780650 Eh
Sum of electronic and thermal Energies -812.762992 Eh
Sum of electronic and thermal Enthalpies -812.762048 Eh
Sum of electronic and thermal Free Energies -812.827831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9281 -1.9788 0.5401 5.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1231 -130.0737 -121.2594 -11.0344 -0.4856 2.9475

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