GENERAL INFO

Title: 000035569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 3 N 3 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: -2083.17599231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1978 0.0665 -0.0408 0.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0283 -143.1298 -124.5229 0.9087 2.1097 -1.5335

JOB |

Energies

Energy Value Units
SCF Done: -2083.17590575 Eh
Zero-point correction 0.234437 Eh
Thermal correction to Energy 0.254861 Eh
Thermal correction to Enthalpy 0.255805 Eh
Thermal correction to Gibbs Free Energy 0.182482 Eh
Sum of electronic and zero-point Energies -2082.941469 Eh
Sum of electronic and thermal Energies -2082.921045 Eh
Sum of electronic and thermal Enthalpies -2082.920101 Eh
Sum of electronic and thermal Free Energies -2082.993424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1983 -0.0512 -0.0574 0.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8683 -143.1966 -124.5745 -1.2426 -0.7099 -0.0995

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