GENERAL INFO

Title: 000268085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30Cl2N2O
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: -1845.47729258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0587 -2.1132 -3.2033 6.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0554 -168.5388 -155.9914 -8.6050 -5.2220 4.8662

JOB |

Energies

Energy Value Units
SCF Done: -1845.47721132 Eh
Zero-point correction 0.456649 Eh
Thermal correction to Energy 0.484203 Eh
Thermal correction to Enthalpy 0.485147 Eh
Thermal correction to Gibbs Free Energy 0.391966 Eh
Sum of electronic and zero-point Energies -1845.020562 Eh
Sum of electronic and thermal Energies -1844.993008 Eh
Sum of electronic and thermal Enthalpies -1844.992064 Eh
Sum of electronic and thermal Free Energies -1845.085245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1419 1.8662 3.2233 6.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5952 -167.1159 -156.0105 5.1974 3.8903 5.6695

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