GENERAL INFO

Title: 000125204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 3 N 1 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: -1971.43095428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8733 -5.6279 0.1028 7.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7356 -119.3315 -114.8617 -15.5123 0.2188 0.0280

JOB |

Energies

Energy Value Units
SCF Done: -1971.43094837 Eh
Zero-point correction 0.181779 Eh
Thermal correction to Energy 0.198777 Eh
Thermal correction to Enthalpy 0.199721 Eh
Thermal correction to Gibbs Free Energy 0.135794 Eh
Sum of electronic and zero-point Energies -1971.249169 Eh
Sum of electronic and thermal Energies -1971.232172 Eh
Sum of electronic and thermal Enthalpies -1971.231228 Eh
Sum of electronic and thermal Free Energies -1971.295155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9526 -5.5587 0.0818 7.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6376 -119.7413 -114.8657 18.5414 -0.3484 0.1462

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