GENERAL INFO

Title: 000189880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Br 1 N 2
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: -778.633050826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5956 2.0907 -1.4433 3.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1631 -127.9390 -118.8105 -15.0385 3.7150 2.6324

JOB |

Energies

Energy Value Units
SCF Done: -778.633063463 Eh
Zero-point correction 0.274230 Eh
Thermal correction to Energy 0.291576 Eh
Thermal correction to Enthalpy 0.292521 Eh
Thermal correction to Gibbs Free Energy 0.223797 Eh
Sum of electronic and zero-point Energies -778.358833 Eh
Sum of electronic and thermal Energies -778.341487 Eh
Sum of electronic and thermal Enthalpies -778.340543 Eh
Sum of electronic and thermal Free Energies -778.409267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4590 2.1785 -1.4585 3.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1925 -129.6445 -118.8853 -18.6926 5.2385 2.9025

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