GENERAL INFO

Title: 000083450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 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: -2248.20922298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1390 -3.3895 0.0002 3.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9314 -143.2678 -136.4817 -0.1509 -0.0056 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2248.20923044 Eh
Zero-point correction 0.129543 Eh
Thermal correction to Energy 0.146844 Eh
Thermal correction to Enthalpy 0.147788 Eh
Thermal correction to Gibbs Free Energy 0.082512 Eh
Sum of electronic and zero-point Energies -2248.079688 Eh
Sum of electronic and thermal Energies -2248.062386 Eh
Sum of electronic and thermal Enthalpies -2248.061442 Eh
Sum of electronic and thermal Free Energies -2248.126718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9699 -3.4417 -0.0002 3.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8334 -143.3423 -136.4829 0.1986 -0.0057 0.0005

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