GENERAL INFO

Title: 000211296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30Cl2N2O2
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: -1920.54017828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6462 0.4153 2.7858 3.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5981 -173.9192 -163.2814 0.9825 -1.8088 8.7081

JOB |

Energies

Energy Value Units
SCF Done: -1920.54013291 Eh
Zero-point correction 0.462102 Eh
Thermal correction to Energy 0.488583 Eh
Thermal correction to Enthalpy 0.489527 Eh
Thermal correction to Gibbs Free Energy 0.402551 Eh
Sum of electronic and zero-point Energies -1920.078031 Eh
Sum of electronic and thermal Energies -1920.051550 Eh
Sum of electronic and thermal Enthalpies -1920.050606 Eh
Sum of electronic and thermal Free Energies -1920.137582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6874 0.5778 -2.7317 3.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9075 -173.1063 -163.9795 0.6489 -4.9492 8.7857

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