GENERAL INFO

Title: 000248192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2Br2N2O2
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: -439.794644164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.1817 0.0007 3.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4129 -56.4628 -75.5236 -0.0022 0.0029 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -439.794644163 Eh
Zero-point correction 0.062554 Eh
Thermal correction to Energy 0.072307 Eh
Thermal correction to Enthalpy 0.073251 Eh
Thermal correction to Gibbs Free Energy 0.025104 Eh
Sum of electronic and zero-point Energies -439.732090 Eh
Sum of electronic and thermal Energies -439.722337 Eh
Sum of electronic and thermal Enthalpies -439.721393 Eh
Sum of electronic and thermal Free Energies -439.769540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1817 0.0007 3.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4129 -50.3455 -75.5236 0.0000 -0.0029 -0.0010

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