GENERAL INFO

Title: 000044157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28922
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: -2653.49594644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0196 3.6043 0.0119 3.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1081 -148.6467 -149.9487 -6.0793 -0.8605 0.1842

JOB |

Energies

Energy Value Units
SCF Done: -2653.49598650 Eh
Zero-point correction 0.125606 Eh
Thermal correction to Energy 0.143998 Eh
Thermal correction to Enthalpy 0.144942 Eh
Thermal correction to Gibbs Free Energy 0.076260 Eh
Sum of electronic and zero-point Energies -2653.370381 Eh
Sum of electronic and thermal Energies -2653.351989 Eh
Sum of electronic and thermal Enthalpies -2653.351045 Eh
Sum of electronic and thermal Free Energies -2653.419726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8237 -3.6540 0.0088 3.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4926 -149.7631 -149.9754 -6.8073 0.9503 -0.0300

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