GENERAL INFO

Title: 000256658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13BrN2
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: -777.476114095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2046 0.4673 2.2308 2.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2530 -116.6201 -120.2058 3.0264 14.7231 -0.7821

JOB |

Energies

Energy Value Units
SCF Done: -777.476177674 Eh
Zero-point correction 0.254477 Eh
Thermal correction to Energy 0.270265 Eh
Thermal correction to Enthalpy 0.271209 Eh
Thermal correction to Gibbs Free Energy 0.208782 Eh
Sum of electronic and zero-point Energies -777.221701 Eh
Sum of electronic and thermal Energies -777.205913 Eh
Sum of electronic and thermal Enthalpies -777.204969 Eh
Sum of electronic and thermal Free Energies -777.267396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8419 -0.0167 2.4369 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1677 -116.4556 -115.3459 -0.0681 9.7348 -0.0336

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