GENERAL INFO

Title: 000238989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16BrN3O
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: -908.991686991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9416 -0.1490 0.2128 3.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9692 -177.6646 -168.6733 -3.5231 6.9471 4.7786

JOB |

Energies

Energy Value Units
SCF Done: -908.991686944 Eh
Zero-point correction 0.288463 Eh
Thermal correction to Energy 0.311208 Eh
Thermal correction to Enthalpy 0.312152 Eh
Thermal correction to Gibbs Free Energy 0.231407 Eh
Sum of electronic and zero-point Energies -908.703224 Eh
Sum of electronic and thermal Energies -908.680479 Eh
Sum of electronic and thermal Enthalpies -908.679535 Eh
Sum of electronic and thermal Free Energies -908.760280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9365 -0.1033 0.3069 3.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4828 -177.4682 -168.6107 -5.4138 -6.9826 -3.9986

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