GENERAL INFO

Title: 000235274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H11BrN2O3
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: -1115.78891911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4209 1.6449 -1.1113 7.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9947 -160.0123 -158.0704 9.6316 7.5435 2.6813

JOB |

Energies

Energy Value Units
SCF Done: -1115.78891705 Eh
Zero-point correction 0.257477 Eh
Thermal correction to Energy 0.278458 Eh
Thermal correction to Enthalpy 0.279402 Eh
Thermal correction to Gibbs Free Energy 0.204144 Eh
Sum of electronic and zero-point Energies -1115.531440 Eh
Sum of electronic and thermal Energies -1115.510459 Eh
Sum of electronic and thermal Enthalpies -1115.509515 Eh
Sum of electronic and thermal Free Energies -1115.584773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4537 1.1953 1.4263 7.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6198 -159.9115 -159.7400 -7.9355 4.8923 -3.6865

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