GENERAL INFO

Title: 000035586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Cl 6 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3660.88751040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2310 -0.7201 0.1218 5.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0244 -216.2274 -200.1318 -1.4932 0.7988 0.0936

JOB |

Energies

Energy Value Units
SCF Done: -3660.88750995 Eh
Zero-point correction 0.397897 Eh
Thermal correction to Energy 0.429559 Eh
Thermal correction to Enthalpy 0.430503 Eh
Thermal correction to Gibbs Free Energy 0.328131 Eh
Sum of electronic and zero-point Energies -3660.489613 Eh
Sum of electronic and thermal Energies -3660.457951 Eh
Sum of electronic and thermal Enthalpies -3660.457007 Eh
Sum of electronic and thermal Free Energies -3660.559378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2306 0.7255 -0.1067 5.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1826 -216.3239 -200.1234 1.0969 -0.4843 0.1080

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