GENERAL INFO

Title: 000056396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 3 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1784.79478610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8338 -1.8893 -1.5736 3.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1881 -81.8111 -82.6149 -9.5172 5.2936 -6.2840

JOB |

Energies

Energy Value Units
SCF Done: -1784.79489378 Eh
Zero-point correction 0.220512 Eh
Thermal correction to Energy 0.235701 Eh
Thermal correction to Enthalpy 0.236645 Eh
Thermal correction to Gibbs Free Energy 0.175716 Eh
Sum of electronic and zero-point Energies -1784.574382 Eh
Sum of electronic and thermal Energies -1784.559193 Eh
Sum of electronic and thermal Enthalpies -1784.558249 Eh
Sum of electronic and thermal Free Energies -1784.619178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4996 -2.0314 2.4952 4.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1652 -78.3645 -81.3076 6.7722 4.9144 6.7581

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