GENERAL INFO

Title: 000154779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 1 Cl 2 N 1 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: -1517.97301643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9002 -1.0082 1.4823 2.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9763 -102.9701 -101.5615 -11.2920 1.9943 5.1727

JOB |

Energies

Energy Value Units
SCF Done: -1517.97303868 Eh
Zero-point correction 0.077405 Eh
Thermal correction to Energy 0.091093 Eh
Thermal correction to Enthalpy 0.092037 Eh
Thermal correction to Gibbs Free Energy 0.032979 Eh
Sum of electronic and zero-point Energies -1517.895634 Eh
Sum of electronic and thermal Energies -1517.881946 Eh
Sum of electronic and thermal Enthalpies -1517.881002 Eh
Sum of electronic and thermal Free Energies -1517.940060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0404 1.7730 0.9375 2.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6153 -119.4934 -96.8895 -11.1040 3.1199 -0.9201

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