GENERAL INFO

Title: 000109513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 11 Br 2 N 1 O 3
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: -1150.68700888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7696 0.0003 3.7874 4.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3458 -195.4687 -163.6856 -0.0001 -7.3070 -0.0133

JOB |

Energies

Energy Value Units
SCF Done: -1150.68700666 Eh
Zero-point correction 0.265981 Eh
Thermal correction to Energy 0.288761 Eh
Thermal correction to Enthalpy 0.289705 Eh
Thermal correction to Gibbs Free Energy 0.210804 Eh
Sum of electronic and zero-point Energies -1150.421026 Eh
Sum of electronic and thermal Energies -1150.398246 Eh
Sum of electronic and thermal Enthalpies -1150.397302 Eh
Sum of electronic and thermal Free Energies -1150.476203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7327 0.0039 3.8044 4.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2342 -195.4688 -164.6179 -0.0086 -11.6327 0.0153

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