GENERAL INFO

Title: 000199328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1785.91068825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1312 -3.4354 0.3249 11.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8061 -144.1587 -127.1631 -16.9319 -7.7724 3.4094

JOB |

Energies

Energy Value Units
SCF Done: -1785.91052567 Eh
Zero-point correction 0.383241 Eh
Thermal correction to Energy 0.404337 Eh
Thermal correction to Enthalpy 0.405281 Eh
Thermal correction to Gibbs Free Energy 0.331605 Eh
Sum of electronic and zero-point Energies -1785.527285 Eh
Sum of electronic and thermal Energies -1785.506189 Eh
Sum of electronic and thermal Enthalpies -1785.505244 Eh
Sum of electronic and thermal Free Energies -1785.578921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5694 -0.6603 1.4458 12.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1040 -139.3542 -135.5371 -10.7516 -0.7944 10.4165

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