GENERAL INFO

Title: 000126896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Br 1 N 7 O 1
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: -743.727422180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3493 3.2083 1.5067 4.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9388 -104.3238 -105.0329 -0.4440 -7.7517 1.0863

JOB |

Energies

Energy Value Units
SCF Done: -743.727400356 Eh
Zero-point correction 0.190457 Eh
Thermal correction to Energy 0.206139 Eh
Thermal correction to Enthalpy 0.207083 Eh
Thermal correction to Gibbs Free Energy 0.146006 Eh
Sum of electronic and zero-point Energies -743.536943 Eh
Sum of electronic and thermal Energies -743.521262 Eh
Sum of electronic and thermal Enthalpies -743.520318 Eh
Sum of electronic and thermal Free Energies -743.581395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4102 4.0108 0.0486 4.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2443 -100.4805 -106.1052 -1.8474 -5.4986 0.5377

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