GENERAL INFO

Title: 000097232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -852.332297342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6072 3.1225 -0.5940 3.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4976 -120.3638 -135.7827 -11.7427 2.5332 2.9289

JOB |

Energies

Energy Value Units
SCF Done: -852.332265874 Eh
Zero-point correction 0.323371 Eh
Thermal correction to Energy 0.343506 Eh
Thermal correction to Enthalpy 0.344450 Eh
Thermal correction to Gibbs Free Energy 0.270605 Eh
Sum of electronic and zero-point Energies -852.008895 Eh
Sum of electronic and thermal Energies -851.988760 Eh
Sum of electronic and thermal Enthalpies -851.987816 Eh
Sum of electronic and thermal Free Energies -852.061661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8324 2.9866 0.6367 3.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6318 -116.5450 -135.8070 7.0609 2.4891 -2.0816

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