GENERAL INFO

Title: 000108817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1136.94834869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3820 -1.3343 0.4865 3.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8387 -164.1359 -155.2323 6.6980 5.6848 -1.5332

JOB |

Energies

Energy Value Units
SCF Done: -1136.94832935 Eh
Zero-point correction 0.269118 Eh
Thermal correction to Energy 0.290371 Eh
Thermal correction to Enthalpy 0.291315 Eh
Thermal correction to Gibbs Free Energy 0.216278 Eh
Sum of electronic and zero-point Energies -1136.679212 Eh
Sum of electronic and thermal Energies -1136.657959 Eh
Sum of electronic and thermal Enthalpies -1136.657015 Eh
Sum of electronic and thermal Free Energies -1136.732051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2736 -1.6253 0.3131 3.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8165 -163.6760 -155.7039 5.8193 6.8354 -3.5479

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