GENERAL INFO

Title: 000265751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H27Cl2N3
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: -2089.61030817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9635 1.1714 -0.0426 2.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9904 -201.8128 -199.6825 2.5252 12.5724 3.5032

JOB |

Energies

Energy Value Units
SCF Done: -2089.61029890 Eh
Zero-point correction 0.467313 Eh
Thermal correction to Energy 0.497048 Eh
Thermal correction to Enthalpy 0.497993 Eh
Thermal correction to Gibbs Free Energy 0.401530 Eh
Sum of electronic and zero-point Energies -2089.142986 Eh
Sum of electronic and thermal Energies -2089.113251 Eh
Sum of electronic and thermal Enthalpies -2089.112306 Eh
Sum of electronic and thermal Free Energies -2089.208769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0012 0.0853 1.1038 2.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9115 -199.8044 -201.8572 -12.7604 2.9961 -3.2586

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