GENERAL INFO

Title: 000276832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14Br2N2O4
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: -1282.10374352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -7.4234 -0.0072 7.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8256 -218.2870 -197.6940 0.0126 -2.5654 -0.0323

JOB |

Energies

Energy Value Units
SCF Done: -1282.10374706 Eh
Zero-point correction 0.305029 Eh
Thermal correction to Energy 0.332370 Eh
Thermal correction to Enthalpy 0.333314 Eh
Thermal correction to Gibbs Free Energy 0.239080 Eh
Sum of electronic and zero-point Energies -1281.798718 Eh
Sum of electronic and thermal Energies -1281.771378 Eh
Sum of electronic and thermal Enthalpies -1281.770433 Eh
Sum of electronic and thermal Free Energies -1281.864667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -7.4233 -0.0055 7.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8901 -228.4762 -197.6294 -0.0039 -3.0780 -0.0073

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