GENERAL INFO

Title: 000133754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 Br 1 Cl 1 N 1 O 9
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: -2131.46534035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4412 -0.5645 1.6108 8.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7818 -249.7236 -212.5507 7.4790 -12.6385 0.8743

JOB |

Energies

Energy Value Units
SCF Done: -2131.46515509 Eh
Zero-point correction 0.432606 Eh
Thermal correction to Energy 0.468359 Eh
Thermal correction to Enthalpy 0.469304 Eh
Thermal correction to Gibbs Free Energy 0.356516 Eh
Sum of electronic and zero-point Energies -2131.032549 Eh
Sum of electronic and thermal Energies -2130.996796 Eh
Sum of electronic and thermal Enthalpies -2130.995851 Eh
Sum of electronic and thermal Free Energies -2131.108639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0312 -7.6023 0.3505 8.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1845 -223.7584 -216.4659 13.2234 -8.8079 -11.1134

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