GENERAL INFO

Title: 000019110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 3 N 1 O 3
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: -2046.59538629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7352 0.3016 -2.0650 2.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7966 -126.0503 -119.8276 3.5600 1.8214 4.8001

JOB |

Energies

Energy Value Units
SCF Done: -2046.59538643 Eh
Zero-point correction 0.188092 Eh
Thermal correction to Energy 0.205547 Eh
Thermal correction to Enthalpy 0.206491 Eh
Thermal correction to Gibbs Free Energy 0.140442 Eh
Sum of electronic and zero-point Energies -2046.407294 Eh
Sum of electronic and thermal Energies -2046.389840 Eh
Sum of electronic and thermal Enthalpies -2046.388895 Eh
Sum of electronic and thermal Free Energies -2046.454944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7761 -0.3095 2.0284 2.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1034 -124.9843 -117.8730 -8.7900 -2.1308 4.0183

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