GENERAL INFO

Title: 000187135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 3 N 2 O 7
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: -2479.71312849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3029 -2.6884 5.6388 6.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0497 -178.0078 -159.3745 11.8700 -11.5382 -8.5879

JOB |

Energies

Energy Value Units
SCF Done: -2479.71305283 Eh
Zero-point correction 0.253740 Eh
Thermal correction to Energy 0.278543 Eh
Thermal correction to Enthalpy 0.279487 Eh
Thermal correction to Gibbs Free Energy 0.196023 Eh
Sum of electronic and zero-point Energies -2479.459312 Eh
Sum of electronic and thermal Energies -2479.434510 Eh
Sum of electronic and thermal Enthalpies -2479.433566 Eh
Sum of electronic and thermal Free Energies -2479.517030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8812 -5.8088 2.4891 6.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3728 -162.5614 -175.9893 14.9483 2.5086 -8.9516

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