GENERAL INFO

Title: 000251720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Br2NO3
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: -771.290684863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3171 -0.7908 1.9525 3.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7416 -138.1066 -126.0527 8.8174 -6.2401 7.5842

JOB |

Energies

Energy Value Units
SCF Done: -771.290660965 Eh
Zero-point correction 0.231651 Eh
Thermal correction to Energy 0.249920 Eh
Thermal correction to Enthalpy 0.250864 Eh
Thermal correction to Gibbs Free Energy 0.179456 Eh
Sum of electronic and zero-point Energies -771.059010 Eh
Sum of electronic and thermal Energies -771.040741 Eh
Sum of electronic and thermal Enthalpies -771.039797 Eh
Sum of electronic and thermal Free Energies -771.111205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3763 0.9676 1.7617 3.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7995 -140.3878 -123.3229 11.9773 2.3564 -4.9164

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