GENERAL INFO

Title: 000297172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12BrN
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: -722.168241803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6464 2.2800 1.4736 2.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2913 -114.0369 -120.3955 -0.6379 0.8070 7.2229

JOB |

Energies

Energy Value Units
SCF Done: -722.168223125 Eh
Zero-point correction 0.235035 Eh
Thermal correction to Energy 0.250460 Eh
Thermal correction to Enthalpy 0.251404 Eh
Thermal correction to Gibbs Free Energy 0.189963 Eh
Sum of electronic and zero-point Energies -721.933188 Eh
Sum of electronic and thermal Energies -721.917763 Eh
Sum of electronic and thermal Enthalpies -721.916819 Eh
Sum of electronic and thermal Free Energies -721.978260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7965 -2.6162 -0.5550 2.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1184 -107.3607 -124.5097 0.5628 -0.9269 3.2698

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