GENERAL INFO

Title: 000175113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Br 2 Cl 1 N 2 O 4
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: -1395.52181121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7179 -0.5397 0.0283 1.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9468 -157.4955 -153.3895 -22.2124 -0.0313 0.1291

JOB |

Energies

Energy Value Units
SCF Done: -1395.52177787 Eh
Zero-point correction 0.179335 Eh
Thermal correction to Energy 0.198496 Eh
Thermal correction to Enthalpy 0.199441 Eh
Thermal correction to Gibbs Free Energy 0.127328 Eh
Sum of electronic and zero-point Energies -1395.342443 Eh
Sum of electronic and thermal Energies -1395.323281 Eh
Sum of electronic and thermal Enthalpies -1395.322337 Eh
Sum of electronic and thermal Free Energies -1395.394450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6828 -0.6432 -0.0246 1.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6609 -160.0858 -153.3899 24.1097 0.1531 -0.0082

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