GENERAL INFO

Title: 000105780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 4 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: -2658.38726642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4388 1.3162 4.0753 4.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4274 -137.7824 -156.1894 -4.8212 10.4856 -1.3988

JOB |

Energies

Energy Value Units
SCF Done: -2658.38731446 Eh
Zero-point correction 0.214383 Eh
Thermal correction to Energy 0.236426 Eh
Thermal correction to Enthalpy 0.237370 Eh
Thermal correction to Gibbs Free Energy 0.159549 Eh
Sum of electronic and zero-point Energies -2658.172932 Eh
Sum of electronic and thermal Energies -2658.150889 Eh
Sum of electronic and thermal Enthalpies -2658.149944 Eh
Sum of electronic and thermal Free Energies -2658.227765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4902 -1.7029 -3.9233 4.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6364 -136.7980 -155.5919 2.2460 -12.2900 -2.6234

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