GENERAL INFO

Title: 000046433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 3 N 1 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: -1936.96847779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5722 0.5303 1.8879 3.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0878 -108.2188 -114.8375 -1.8032 6.0019 -1.3898

JOB |

Energies

Energy Value Units
SCF Done: -1936.96843029 Eh
Zero-point correction 0.241985 Eh
Thermal correction to Energy 0.260247 Eh
Thermal correction to Enthalpy 0.261191 Eh
Thermal correction to Gibbs Free Energy 0.194827 Eh
Sum of electronic and zero-point Energies -1936.726446 Eh
Sum of electronic and thermal Energies -1936.708184 Eh
Sum of electronic and thermal Enthalpies -1936.707240 Eh
Sum of electronic and thermal Free Energies -1936.773604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6295 0.6581 1.7653 3.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8864 -108.2767 -114.8664 -0.5363 7.2029 -1.6681

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