GENERAL INFO

Title: 000286533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20Br2N2O4
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: -1285.76483856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5426 0.0989 -0.1740 0.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5849 -182.5771 -210.5404 -19.8412 -5.3927 6.6499

JOB |

Energies

Energy Value Units
SCF Done: -1285.76489532 Eh
Zero-point correction 0.367068 Eh
Thermal correction to Energy 0.398294 Eh
Thermal correction to Enthalpy 0.399238 Eh
Thermal correction to Gibbs Free Energy 0.301627 Eh
Sum of electronic and zero-point Energies -1285.397827 Eh
Sum of electronic and thermal Energies -1285.366601 Eh
Sum of electronic and thermal Enthalpies -1285.365657 Eh
Sum of electronic and thermal Free Energies -1285.463268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5339 0.0426 -0.2191 0.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6798 -174.1792 -211.9832 -20.7512 1.4766 0.5502

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