GENERAL INFO

Title: 000063586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 Br 1 N 4 O 1
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: -1153.50241690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0868 0.6569 2.4200 2.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2159 -155.8643 -177.6450 -13.6276 -5.4830 -5.3763

JOB |

Energies

Energy Value Units
SCF Done: -1153.50242856 Eh
Zero-point correction 0.318144 Eh
Thermal correction to Energy 0.340634 Eh
Thermal correction to Enthalpy 0.341578 Eh
Thermal correction to Gibbs Free Energy 0.263090 Eh
Sum of electronic and zero-point Energies -1153.184285 Eh
Sum of electronic and thermal Energies -1153.161795 Eh
Sum of electronic and thermal Enthalpies -1153.160850 Eh
Sum of electronic and thermal Free Energies -1153.239338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1057 1.2495 2.1738 2.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0752 -155.0306 -173.6469 -11.1919 -1.4273 -8.8852

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