GENERAL INFO

Title: 000260257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22Cl2N2O2
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: -1915.77253859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9162 0.2181 1.8403 2.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3233 -176.2134 -153.8534 -5.9587 7.0224 -3.5394

JOB |

Energies

Energy Value Units
SCF Done: -1915.77243551 Eh
Zero-point correction 0.375005 Eh
Thermal correction to Energy 0.398863 Eh
Thermal correction to Enthalpy 0.399808 Eh
Thermal correction to Gibbs Free Energy 0.316825 Eh
Sum of electronic and zero-point Energies -1915.397430 Eh
Sum of electronic and thermal Energies -1915.373572 Eh
Sum of electronic and thermal Enthalpies -1915.372628 Eh
Sum of electronic and thermal Free Energies -1915.455611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9866 0.5112 1.7436 2.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8063 -176.0925 -151.9156 -3.3354 4.8208 -1.0040

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