GENERAL INFO

Title: 000017584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 3 N 2 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: -2018.60056336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6574 2.7705 0.2661 2.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5951 -105.2957 -106.9308 3.1646 -0.5805 2.1700

JOB |

Energies

Energy Value Units
SCF Done: -2018.60062203 Eh
Zero-point correction 0.071217 Eh
Thermal correction to Energy 0.085112 Eh
Thermal correction to Enthalpy 0.086056 Eh
Thermal correction to Gibbs Free Energy 0.027898 Eh
Sum of electronic and zero-point Energies -2018.529405 Eh
Sum of electronic and thermal Energies -2018.515510 Eh
Sum of electronic and thermal Enthalpies -2018.514566 Eh
Sum of electronic and thermal Free Energies -2018.572724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9727 2.0699 -0.0170 2.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5915 -112.1128 -107.2142 -8.2652 0.8271 -1.6962

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