GENERAL INFO

Title: 000190313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 1 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: -1382.76306778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7263 -0.2121 0.6865 1.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7649 -138.5755 -139.7430 -3.2827 9.2469 -0.3339

JOB |

Energies

Energy Value Units
SCF Done: -1382.76313819 Eh
Zero-point correction 0.189615 Eh
Thermal correction to Energy 0.207809 Eh
Thermal correction to Enthalpy 0.208753 Eh
Thermal correction to Gibbs Free Energy 0.140333 Eh
Sum of electronic and zero-point Energies -1382.573523 Eh
Sum of electronic and thermal Energies -1382.555329 Eh
Sum of electronic and thermal Enthalpies -1382.554385 Eh
Sum of electronic and thermal Free Energies -1382.622805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5203 1.0885 0.0116 1.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6922 -143.5990 -138.9998 12.6280 -0.0022 0.0135

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