GENERAL INFO

Title: 000262236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrNO5
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: -751.677634720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4565 -8.2358 0.5674 8.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0784 -95.4996 -100.1404 -0.9123 -0.7456 2.1117

JOB |

Energies

Energy Value Units
SCF Done: -751.677647111 Eh
Zero-point correction 0.132223 Eh
Thermal correction to Energy 0.147311 Eh
Thermal correction to Enthalpy 0.148255 Eh
Thermal correction to Gibbs Free Energy 0.088503 Eh
Sum of electronic and zero-point Energies -751.545424 Eh
Sum of electronic and thermal Energies -751.530336 Eh
Sum of electronic and thermal Enthalpies -751.529392 Eh
Sum of electronic and thermal Free Energies -751.589144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3863 -8.5634 -1.0381 8.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5186 -94.0966 -98.7800 -10.5826 -4.9886 1.1570

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