GENERAL INFO

Title: 000268425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4BrNO4
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: -637.333148619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9248 -3.6116 0.3928 3.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9702 -82.5231 -87.5024 10.4033 -1.9372 -0.9380

JOB |

Energies

Energy Value Units
SCF Done: -637.333164220 Eh
Zero-point correction 0.102688 Eh
Thermal correction to Energy 0.114393 Eh
Thermal correction to Enthalpy 0.115337 Eh
Thermal correction to Gibbs Free Energy 0.062050 Eh
Sum of electronic and zero-point Energies -637.230476 Eh
Sum of electronic and thermal Energies -637.218771 Eh
Sum of electronic and thermal Enthalpies -637.217827 Eh
Sum of electronic and thermal Free Energies -637.271114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0944 3.7473 -0.0089 3.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8256 -75.8918 -87.7097 8.3345 0.0421 -0.0068

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