GENERAL INFO

Title: 000240171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20Cl2N2
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: -1840.44217011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9295 -0.9161 -0.9991 2.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5738 -155.9625 -160.2547 -0.6986 0.9697 16.2096

JOB |

Energies

Energy Value Units
SCF Done: -1840.44211913 Eh
Zero-point correction 0.355914 Eh
Thermal correction to Energy 0.378556 Eh
Thermal correction to Enthalpy 0.379500 Eh
Thermal correction to Gibbs Free Energy 0.299653 Eh
Sum of electronic and zero-point Energies -1840.086205 Eh
Sum of electronic and thermal Energies -1840.063563 Eh
Sum of electronic and thermal Enthalpies -1840.062619 Eh
Sum of electronic and thermal Free Energies -1840.142466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9326 0.9397 0.9716 2.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0210 -154.3336 -161.9376 -0.3657 -1.6073 15.9119

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