GENERAL INFO

Title: 000246036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6BrNO3
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: -563.514345179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5958 0.1829 0.0489 2.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0244 -77.0996 -82.0391 15.1070 -0.1517 -0.2693

JOB |

Energies

Energy Value Units
SCF Done: -563.514350753 Eh
Zero-point correction 0.123369 Eh
Thermal correction to Energy 0.134257 Eh
Thermal correction to Enthalpy 0.135201 Eh
Thermal correction to Gibbs Free Energy 0.085953 Eh
Sum of electronic and zero-point Energies -563.390982 Eh
Sum of electronic and thermal Energies -563.380094 Eh
Sum of electronic and thermal Enthalpies -563.379150 Eh
Sum of electronic and thermal Free Energies -563.428398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5148 0.6694 -0.0030 2.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7644 -66.1054 -82.0381 -16.0416 -0.0194 -0.0038

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