GENERAL INFO

Title: 000255494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Br2NO6
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: -1033.49890768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5133 4.2858 -0.3519 4.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1258 -161.8642 -150.8141 -0.7437 -10.9239 -0.1048

JOB |

Energies

Energy Value Units
SCF Done: -1033.49889161 Eh
Zero-point correction 0.224909 Eh
Thermal correction to Energy 0.245936 Eh
Thermal correction to Enthalpy 0.246881 Eh
Thermal correction to Gibbs Free Energy 0.171807 Eh
Sum of electronic and zero-point Energies -1033.273983 Eh
Sum of electronic and thermal Energies -1033.252955 Eh
Sum of electronic and thermal Enthalpies -1033.252011 Eh
Sum of electronic and thermal Free Energies -1033.327084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2941 -4.3122 0.2793 4.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0445 -163.0465 -151.8201 12.9789 8.9857 4.9794

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