GENERAL INFO

Title: 000285782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12Cl3NO4
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: -2084.83713801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2837 -4.9679 -1.3403 7.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9907 -135.0598 -117.7910 -1.1270 1.7973 -0.4272

JOB |

Energies

Energy Value Units
SCF Done: -2084.83713262 Eh
Zero-point correction 0.206824 Eh
Thermal correction to Energy 0.225595 Eh
Thermal correction to Enthalpy 0.226539 Eh
Thermal correction to Gibbs Free Energy 0.156173 Eh
Sum of electronic and zero-point Energies -2084.630308 Eh
Sum of electronic and thermal Energies -2084.611538 Eh
Sum of electronic and thermal Enthalpies -2084.610594 Eh
Sum of electronic and thermal Free Energies -2084.680960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2473 -4.8335 1.8702 7.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1840 -136.3084 -118.5431 -1.0942 2.6407 3.4410

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