GENERAL INFO

Title: 000251027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4Br2Cl2N2
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: -1208.21609156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.8753 -0.0004 2.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9533 -95.9464 -88.1380 -0.0005 0.0000 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1208.21609155 Eh
Zero-point correction 0.033646 Eh
Thermal correction to Energy 0.043455 Eh
Thermal correction to Enthalpy 0.044400 Eh
Thermal correction to Gibbs Free Energy -0.004928 Eh
Sum of electronic and zero-point Energies -1208.182445 Eh
Sum of electronic and thermal Energies -1208.172636 Eh
Sum of electronic and thermal Enthalpies -1208.171692 Eh
Sum of electronic and thermal Free Energies -1208.221020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8753 0.0004 2.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9533 -96.1805 -88.1380 0.0000 0.0000 -0.0013

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