GENERAL INFO

Title: 000100538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 3 Cl 3 N 2 O 2
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: -2021.87148524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7516 2.5375 1.4081 4.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1529 -123.0335 -120.6641 -6.7650 -1.0004 2.6537

JOB |

Energies

Energy Value Units
SCF Done: -2021.87145436 Eh
Zero-point correction 0.105804 Eh
Thermal correction to Energy 0.122788 Eh
Thermal correction to Enthalpy 0.123732 Eh
Thermal correction to Gibbs Free Energy 0.058564 Eh
Sum of electronic and zero-point Energies -2021.765651 Eh
Sum of electronic and thermal Energies -2021.748666 Eh
Sum of electronic and thermal Enthalpies -2021.747722 Eh
Sum of electronic and thermal Free Energies -2021.812890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0461 -1.9669 -1.5035 4.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4809 -125.8748 -120.5632 5.2348 1.6356 2.2547

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