GENERAL INFO

Title: 000036775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 3 N 1 O 1
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: -1896.26097986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1831 0.2452 -0.6287 4.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8453 -118.3173 -106.5272 3.4397 -1.5936 -3.3338

JOB |

Energies

Energy Value Units
SCF Done: -1896.26102008 Eh
Zero-point correction 0.180531 Eh
Thermal correction to Energy 0.195609 Eh
Thermal correction to Enthalpy 0.196553 Eh
Thermal correction to Gibbs Free Energy 0.136410 Eh
Sum of electronic and zero-point Energies -1896.080490 Eh
Sum of electronic and thermal Energies -1896.065411 Eh
Sum of electronic and thermal Enthalpies -1896.064467 Eh
Sum of electronic and thermal Free Energies -1896.124610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1897 -0.5914 -0.2096 4.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3353 -118.1630 -106.1195 5.5342 1.1793 1.2849

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