GENERAL INFO

Title: 000221596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6BrNO5
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: -713.644462324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7854 -1.8380 -2.5863 5.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1318 -91.4240 -88.1751 -12.1251 -1.4972 -1.4647

JOB |

Energies

Energy Value Units
SCF Done: -713.644446628 Eh
Zero-point correction 0.129207 Eh
Thermal correction to Energy 0.142580 Eh
Thermal correction to Enthalpy 0.143524 Eh
Thermal correction to Gibbs Free Energy 0.084678 Eh
Sum of electronic and zero-point Energies -713.515240 Eh
Sum of electronic and thermal Energies -713.501866 Eh
Sum of electronic and thermal Enthalpies -713.500922 Eh
Sum of electronic and thermal Free Energies -713.559769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9585 4.0524 0.9313 5.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9383 -87.0702 -90.1814 -7.5790 -11.5111 -4.7088

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