GENERAL INFO

Title: 000099854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1856.05875539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8943 -1.9460 2.7235 4.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1422 -102.3271 -99.9768 0.1482 9.2275 2.0363

JOB |

Energies

Energy Value Units
SCF Done: -1856.05874209 Eh
Zero-point correction 0.145170 Eh
Thermal correction to Energy 0.158329 Eh
Thermal correction to Enthalpy 0.159273 Eh
Thermal correction to Gibbs Free Energy 0.105031 Eh
Sum of electronic and zero-point Energies -1855.913572 Eh
Sum of electronic and thermal Energies -1855.900413 Eh
Sum of electronic and thermal Enthalpies -1855.899469 Eh
Sum of electronic and thermal Free Energies -1855.953711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2071 3.0330 -2.9874 4.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4422 -82.7226 -101.4555 -5.3270 -0.5843 7.0173

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