GENERAL INFO

Title: 000261321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2N2O2
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: -1952.69387190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0065 -6.0540 6.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9316 -176.9593 -163.3449 19.8186 0.0200 -0.0173

JOB |

Energies

Energy Value Units
SCF Done: -1952.69388365 Eh
Zero-point correction 0.357110 Eh
Thermal correction to Energy 0.381779 Eh
Thermal correction to Enthalpy 0.382723 Eh
Thermal correction to Gibbs Free Energy 0.299991 Eh
Sum of electronic and zero-point Energies -1952.336774 Eh
Sum of electronic and thermal Energies -1952.312105 Eh
Sum of electronic and thermal Enthalpies -1952.311161 Eh
Sum of electronic and thermal Free Energies -1952.393892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0179 -6.0541 6.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6269 -178.2654 -161.8870 18.0832 0.0513 -0.0520

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