GENERAL INFO

Title: 000253986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157937
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: -1920.58927643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1391 -0.7675 -0.9190 1.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1452 -181.7442 -167.5375 6.4489 2.1856 -4.1557

JOB |

Energies

Energy Value Units
SCF Done: -1920.58921232 Eh
Zero-point correction 0.461207 Eh
Thermal correction to Energy 0.489622 Eh
Thermal correction to Enthalpy 0.490567 Eh
Thermal correction to Gibbs Free Energy 0.396134 Eh
Sum of electronic and zero-point Energies -1920.128006 Eh
Sum of electronic and thermal Energies -1920.099590 Eh
Sum of electronic and thermal Enthalpies -1920.098646 Eh
Sum of electronic and thermal Free Energies -1920.193078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0225 0.7610 -0.9346 1.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8851 -178.8559 -168.1743 8.2536 -3.4110 4.4444

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