GENERAL INFO

Title: 000237089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29Cl2NO
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: -1828.18389015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9806 -2.4426 -3.2116 7.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9987 -155.0397 -165.6467 10.7318 6.2573 1.4884

JOB |

Energies

Energy Value Units
SCF Done: -1828.18374493 Eh
Zero-point correction 0.451642 Eh
Thermal correction to Energy 0.475676 Eh
Thermal correction to Enthalpy 0.476621 Eh
Thermal correction to Gibbs Free Energy 0.394619 Eh
Sum of electronic and zero-point Energies -1827.732103 Eh
Sum of electronic and thermal Energies -1827.708069 Eh
Sum of electronic and thermal Enthalpies -1827.707124 Eh
Sum of electronic and thermal Free Energies -1827.789126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5410 -1.1491 -2.8212 7.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7256 -150.8614 -164.8439 3.6179 3.1350 3.1681

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