GENERAL INFO

Title: 000054232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Br 1 N 1 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: -1062.01435110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8417 0.3900 -0.2142 5.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4404 -153.2563 -145.7488 -1.6173 3.7140 5.9440

JOB |

Energies

Energy Value Units
SCF Done: -1062.01436715 Eh
Zero-point correction 0.277181 Eh
Thermal correction to Energy 0.299228 Eh
Thermal correction to Enthalpy 0.300172 Eh
Thermal correction to Gibbs Free Energy 0.221613 Eh
Sum of electronic and zero-point Energies -1061.737186 Eh
Sum of electronic and thermal Energies -1061.715139 Eh
Sum of electronic and thermal Enthalpies -1061.714195 Eh
Sum of electronic and thermal Free Energies -1061.792755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7381 -1.1790 -0.0052 5.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6021 -155.4115 -144.4193 0.4994 -3.1035 5.4712

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