GENERAL INFO

Title: 000293047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrN2O4
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: -810.373443858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4647 4.6403 -0.8621 5.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1362 -114.2854 -108.2830 18.4995 -6.1334 -2.7160

JOB |

Energies

Energy Value Units
SCF Done: -810.373457260 Eh
Zero-point correction 0.203276 Eh
Thermal correction to Energy 0.220582 Eh
Thermal correction to Enthalpy 0.221527 Eh
Thermal correction to Gibbs Free Energy 0.153904 Eh
Sum of electronic and zero-point Energies -810.170182 Eh
Sum of electronic and thermal Energies -810.152875 Eh
Sum of electronic and thermal Enthalpies -810.151931 Eh
Sum of electronic and thermal Free Energies -810.219553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0577 -4.1421 0.8116 5.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5903 -110.3309 -108.9060 -23.7430 5.7600 -2.9352

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