GENERAL INFO

Title: 000237245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Br2N2O5
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: -971.901001117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6912 0.1381 6.2844 6.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9232 -143.8124 -143.5346 10.3745 -3.4039 3.6802

JOB |

Energies

Energy Value Units
SCF Done: -971.901001531 Eh
Zero-point correction 0.162636 Eh
Thermal correction to Energy 0.181483 Eh
Thermal correction to Enthalpy 0.182428 Eh
Thermal correction to Gibbs Free Energy 0.110498 Eh
Sum of electronic and zero-point Energies -971.738365 Eh
Sum of electronic and thermal Energies -971.719518 Eh
Sum of electronic and thermal Enthalpies -971.718574 Eh
Sum of electronic and thermal Free Energies -971.790503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3507 -3.6545 -4.7094 6.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8897 -152.4010 -141.6946 -10.7155 1.5786 -1.3063

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