GENERAL INFO

Title: 000278929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26Cl2N2O
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: -1919.19141442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0663 1.2300 1.2164 2.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8550 -160.1635 -172.4927 23.2668 6.3081 4.2119

JOB |

Energies

Energy Value Units
SCF Done: -1919.19130397 Eh
Zero-point correction 0.427387 Eh
Thermal correction to Energy 0.453752 Eh
Thermal correction to Enthalpy 0.454696 Eh
Thermal correction to Gibbs Free Energy 0.362565 Eh
Sum of electronic and zero-point Energies -1918.763917 Eh
Sum of electronic and thermal Energies -1918.737552 Eh
Sum of electronic and thermal Enthalpies -1918.736608 Eh
Sum of electronic and thermal Free Energies -1918.828739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1721 1.3948 0.7725 2.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6303 -155.0689 -173.6850 21.3438 -0.9501 -2.7026

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