GENERAL INFO

Title: 000063581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 17 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: -1344.96653823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8737 2.4455 2.2472 7.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8856 -186.8602 -198.4117 0.0415 -16.0434 6.8192

JOB |

Energies

Energy Value Units
SCF Done: -1344.96651784 Eh
Zero-point correction 0.369774 Eh
Thermal correction to Energy 0.395494 Eh
Thermal correction to Enthalpy 0.396439 Eh
Thermal correction to Gibbs Free Energy 0.310933 Eh
Sum of electronic and zero-point Energies -1344.596744 Eh
Sum of electronic and thermal Energies -1344.571023 Eh
Sum of electronic and thermal Enthalpies -1344.570079 Eh
Sum of electronic and thermal Free Energies -1344.655585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5570 0.3872 1.0048 7.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4746 -177.4190 -202.4125 -7.1693 -11.7228 3.3594

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