GENERAL INFO

Title: 000149104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 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: -2653.48666835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1484 2.4432 0.0011 4.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0549 -142.6837 -145.4307 6.8964 0.0058 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2653.48666631 Eh
Zero-point correction 0.125383 Eh
Thermal correction to Energy 0.142610 Eh
Thermal correction to Enthalpy 0.143554 Eh
Thermal correction to Gibbs Free Energy 0.078407 Eh
Sum of electronic and zero-point Energies -2653.361283 Eh
Sum of electronic and thermal Energies -2653.344056 Eh
Sum of electronic and thermal Enthalpies -2653.343112 Eh
Sum of electronic and thermal Free Energies -2653.408259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0650 -2.5791 -0.0011 4.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4591 -142.9806 -145.4311 -8.6932 -0.0060 -0.0009

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