GENERAL INFO

Title: 000050206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 Br 1 N 3 O 4
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: -1403.35331230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7380 2.4716 0.8221 6.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2092 -161.5324 -198.2712 2.0015 11.6141 0.1242

JOB |

Energies

Energy Value Units
SCF Done: -1403.35327932 Eh
Zero-point correction 0.393117 Eh
Thermal correction to Energy 0.421289 Eh
Thermal correction to Enthalpy 0.422233 Eh
Thermal correction to Gibbs Free Energy 0.328095 Eh
Sum of electronic and zero-point Energies -1402.960162 Eh
Sum of electronic and thermal Energies -1402.931990 Eh
Sum of electronic and thermal Enthalpies -1402.931046 Eh
Sum of electronic and thermal Free Energies -1403.025185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2174 5.3396 0.9178 6.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7101 -179.0680 -197.5687 -29.1979 9.1315 7.1738

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