GENERAL INFO

Title: 000207188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20BrN3O2
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: -986.581225786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3504 -0.5656 -0.4666 1.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5664 -141.5645 -145.7868 -0.0756 1.8826 -5.9003

JOB |

Energies

Energy Value Units
SCF Done: -986.581204386 Eh
Zero-point correction 0.343334 Eh
Thermal correction to Energy 0.365152 Eh
Thermal correction to Enthalpy 0.366096 Eh
Thermal correction to Gibbs Free Energy 0.287952 Eh
Sum of electronic and zero-point Energies -986.237870 Eh
Sum of electronic and thermal Energies -986.216052 Eh
Sum of electronic and thermal Enthalpies -986.215108 Eh
Sum of electronic and thermal Free Energies -986.293252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3511 -0.4337 0.5906 1.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9842 -140.1149 -147.1671 -0.5895 0.4669 5.1595

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