GENERAL INFO

Title: 000024125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 3 N 1 O 4
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: -2046.72959869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3234 -1.3063 4.1362 4.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3662 -121.7664 -114.3408 7.9071 7.1774 8.1788

JOB |

Energies

Energy Value Units
SCF Done: -2046.72964543 Eh
Zero-point correction 0.198277 Eh
Thermal correction to Energy 0.217695 Eh
Thermal correction to Enthalpy 0.218639 Eh
Thermal correction to Gibbs Free Energy 0.148981 Eh
Sum of electronic and zero-point Energies -2046.531369 Eh
Sum of electronic and thermal Energies -2046.511950 Eh
Sum of electronic and thermal Enthalpies -2046.511006 Eh
Sum of electronic and thermal Free Energies -2046.580665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1272 -1.0006 4.2307 4.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7909 -117.3960 -115.9106 11.4438 4.0213 10.8135

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