GENERAL INFO

Title: 000063582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41543
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: -1344.97045793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0288 -4.9938 -3.3596 6.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4792 -203.3722 -187.3478 3.8754 -6.6581 4.8310

JOB |

Energies

Energy Value Units
SCF Done: -1344.97047043 Eh
Zero-point correction 0.369874 Eh
Thermal correction to Energy 0.395612 Eh
Thermal correction to Enthalpy 0.396556 Eh
Thermal correction to Gibbs Free Energy 0.310280 Eh
Sum of electronic and zero-point Energies -1344.600597 Eh
Sum of electronic and thermal Energies -1344.574858 Eh
Sum of electronic and thermal Enthalpies -1344.573914 Eh
Sum of electronic and thermal Free Energies -1344.660190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6669 4.7901 3.2072 6.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4527 -198.8745 -187.4889 -0.9316 10.2091 5.3331

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