GENERAL INFO

Title: 000277154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H4BrCl3N2O5
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: -2337.24648139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7493 3.0280 -0.6034 5.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9360 -176.8879 -156.5909 -3.8994 -6.7900 1.3633

JOB |

Energies

Energy Value Units
SCF Done: -2337.24638608 Eh
Zero-point correction 0.143634 Eh
Thermal correction to Energy 0.165009 Eh
Thermal correction to Enthalpy 0.165953 Eh
Thermal correction to Gibbs Free Energy 0.087639 Eh
Sum of electronic and zero-point Energies -2337.102752 Eh
Sum of electronic and thermal Energies -2337.081377 Eh
Sum of electronic and thermal Enthalpies -2337.080433 Eh
Sum of electronic and thermal Free Energies -2337.158747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8409 -2.9301 0.2405 5.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0164 -180.0975 -155.3740 -0.3985 3.7031 0.9758

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