GENERAL INFO

Title: 000284666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Br2NO2
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: -809.126445280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1664 2.8301 -0.8369 5.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3214 -132.6931 -139.5412 -9.0532 -1.7765 5.4002

JOB |

Energies

Energy Value Units
SCF Done: -809.126405927 Eh
Zero-point correction 0.222430 Eh
Thermal correction to Energy 0.240440 Eh
Thermal correction to Enthalpy 0.241384 Eh
Thermal correction to Gibbs Free Energy 0.174250 Eh
Sum of electronic and zero-point Energies -808.903976 Eh
Sum of electronic and thermal Energies -808.885966 Eh
Sum of electronic and thermal Enthalpies -808.885022 Eh
Sum of electronic and thermal Free Energies -808.952156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1473 2.5997 -1.4549 5.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2855 -131.6424 -141.2054 -6.8038 -2.8390 5.4679

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