GENERAL INFO

Title: 000234431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20Cl3N3
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: -2164.83070267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3916 -6.9736 1.4597 7.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3697 -149.0374 -157.1372 -6.9951 -13.5626 -0.8723

JOB |

Energies

Energy Value Units
SCF Done: -2164.83061313 Eh
Zero-point correction 0.334060 Eh
Thermal correction to Energy 0.356720 Eh
Thermal correction to Enthalpy 0.357665 Eh
Thermal correction to Gibbs Free Energy 0.277627 Eh
Sum of electronic and zero-point Energies -2164.496553 Eh
Sum of electronic and thermal Energies -2164.473893 Eh
Sum of electronic and thermal Enthalpies -2164.472949 Eh
Sum of electronic and thermal Free Energies -2164.552986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3649 6.8968 1.7970 7.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2362 -141.9831 -155.7418 -8.5765 12.6073 0.8368

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