GENERAL INFO

Title: 000015131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12680
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: -2046.59578176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7742 0.6701 -0.7117 2.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8481 -120.8708 -119.2471 4.8322 -8.7347 -1.1948

JOB |

Energies

Energy Value Units
SCF Done: -2046.59563936 Eh
Zero-point correction 0.188042 Eh
Thermal correction to Energy 0.205531 Eh
Thermal correction to Enthalpy 0.206476 Eh
Thermal correction to Gibbs Free Energy 0.140090 Eh
Sum of electronic and zero-point Energies -2046.407597 Eh
Sum of electronic and thermal Energies -2046.390108 Eh
Sum of electronic and thermal Enthalpies -2046.389164 Eh
Sum of electronic and thermal Free Energies -2046.455550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6373 -0.9523 0.8911 2.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9088 -119.7004 -118.4033 -5.1058 8.9895 -2.4460

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