GENERAL INFO

Title: 000277354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29Cl6NO
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: -3668.09335925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6029 -4.1901 0.4639 7.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3769 -221.5891 -211.9052 -29.8380 5.3729 0.0357

JOB |

Energies

Energy Value Units
SCF Done: -3668.09319339 Eh
Zero-point correction 0.451756 Eh
Thermal correction to Energy 0.483582 Eh
Thermal correction to Enthalpy 0.484526 Eh
Thermal correction to Gibbs Free Energy 0.384663 Eh
Sum of electronic and zero-point Energies -3667.641438 Eh
Sum of electronic and thermal Energies -3667.609611 Eh
Sum of electronic and thermal Enthalpies -3667.608667 Eh
Sum of electronic and thermal Free Energies -3667.708531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6142 4.0385 -1.1539 7.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2217 -221.4860 -212.3553 32.5077 -12.1470 1.9099

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