GENERAL INFO

Title: 000299895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23Cl3N2O2
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: -2262.20636167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1084 -1.1576 -0.5440 4.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7041 -150.5428 -156.0182 0.2675 14.5065 5.9373

JOB |

Energies

Energy Value Units
SCF Done: -2262.20636389 Eh
Zero-point correction 0.367218 Eh
Thermal correction to Energy 0.393348 Eh
Thermal correction to Enthalpy 0.394292 Eh
Thermal correction to Gibbs Free Energy 0.309551 Eh
Sum of electronic and zero-point Energies -2261.839146 Eh
Sum of electronic and thermal Energies -2261.813016 Eh
Sum of electronic and thermal Enthalpies -2261.812072 Eh
Sum of electronic and thermal Free Energies -2261.896813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8525 1.7387 -0.8047 4.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9121 -149.7248 -154.7498 -0.4204 -12.6594 -6.9292

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