GENERAL INFO

Title: 000248594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2N2O
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: -1839.51859571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0282 3.1395 0.7867 3.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5039 -168.3601 -157.3687 -22.4230 -3.7224 2.6658

JOB |

Energies

Energy Value Units
SCF Done: -1839.51857994 Eh
Zero-point correction 0.348655 Eh
Thermal correction to Energy 0.371082 Eh
Thermal correction to Enthalpy 0.372027 Eh
Thermal correction to Gibbs Free Energy 0.293369 Eh
Sum of electronic and zero-point Energies -1839.169925 Eh
Sum of electronic and thermal Energies -1839.147497 Eh
Sum of electronic and thermal Enthalpies -1839.146553 Eh
Sum of electronic and thermal Free Energies -1839.225211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0317 -3.1113 -0.8841 3.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9018 -167.8566 -157.2077 24.4948 5.0275 2.3039

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