GENERAL INFO

Title: 000271658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22BrN3O2
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: -987.846410259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1886 -4.1464 -2.4957 6.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9963 -160.7446 -150.5744 -5.3292 -9.1189 6.8002

JOB |

Energies

Energy Value Units
SCF Done: -987.846393057 Eh
Zero-point correction 0.364256 Eh
Thermal correction to Energy 0.388059 Eh
Thermal correction to Enthalpy 0.389003 Eh
Thermal correction to Gibbs Free Energy 0.306592 Eh
Sum of electronic and zero-point Energies -987.482137 Eh
Sum of electronic and thermal Energies -987.458334 Eh
Sum of electronic and thermal Enthalpies -987.457390 Eh
Sum of electronic and thermal Free Energies -987.539801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8868 -2.1098 3.5528 6.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0933 -160.1483 -147.9514 -1.3550 -12.2752 -2.5087

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