GENERAL INFO

Title: 000238971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl3NO2
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: -1971.46376255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3253 1.1517 0.8033 1.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1006 -111.4025 -124.9840 1.4831 -2.8209 2.2877

JOB |

Energies

Energy Value Units
SCF Done: -1971.46371981 Eh
Zero-point correction 0.185323 Eh
Thermal correction to Energy 0.201477 Eh
Thermal correction to Enthalpy 0.202422 Eh
Thermal correction to Gibbs Free Energy 0.137562 Eh
Sum of electronic and zero-point Energies -1971.278397 Eh
Sum of electronic and thermal Energies -1971.262242 Eh
Sum of electronic and thermal Enthalpies -1971.261298 Eh
Sum of electronic and thermal Free Energies -1971.326158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4246 -0.9448 0.8969 1.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6607 -123.2045 -112.9655 0.9435 1.6053 -5.7837

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