GENERAL INFO

Title: 000211294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28Cl2N2O2
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: -1881.28789376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6670 0.4009 -2.7063 3.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5638 -167.6947 -156.2159 -1.2658 -1.9208 -8.7910

JOB |

Energies

Energy Value Units
SCF Done: -1881.28776941 Eh
Zero-point correction 0.434597 Eh
Thermal correction to Energy 0.459657 Eh
Thermal correction to Enthalpy 0.460601 Eh
Thermal correction to Gibbs Free Energy 0.376549 Eh
Sum of electronic and zero-point Energies -1880.853172 Eh
Sum of electronic and thermal Energies -1880.828113 Eh
Sum of electronic and thermal Enthalpies -1880.827168 Eh
Sum of electronic and thermal Free Energies -1880.911220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6707 0.2375 -2.7246 3.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9551 -165.8189 -158.0116 0.6046 -3.6579 9.9249

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