GENERAL INFO

Title: 000145253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 Br 1 N 1 O 2
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: -1025.84789814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1194 0.6627 -0.7766 3.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4638 -145.4077 -150.6355 1.8422 -2.6081 1.6481

JOB |

Energies

Energy Value Units
SCF Done: -1025.84782480 Eh
Zero-point correction 0.285836 Eh
Thermal correction to Energy 0.307580 Eh
Thermal correction to Enthalpy 0.308524 Eh
Thermal correction to Gibbs Free Energy 0.229097 Eh
Sum of electronic and zero-point Energies -1025.561989 Eh
Sum of electronic and thermal Energies -1025.540245 Eh
Sum of electronic and thermal Enthalpies -1025.539300 Eh
Sum of electronic and thermal Free Energies -1025.618727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0839 -0.7863 -0.8081 3.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7647 -146.0976 -149.8233 3.2158 3.3324 -2.3873

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