GENERAL INFO

Title: 000211298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32Cl2N2O2
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: -1959.78661434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7585 2.4053 -1.5831 2.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1057 -175.1463 -177.0965 5.7593 -2.9223 1.4717

JOB |

Energies

Energy Value Units
SCF Done: -1959.78653158 Eh
Zero-point correction 0.490215 Eh
Thermal correction to Energy 0.518947 Eh
Thermal correction to Enthalpy 0.519891 Eh
Thermal correction to Gibbs Free Energy 0.425266 Eh
Sum of electronic and zero-point Energies -1959.296317 Eh
Sum of electronic and thermal Energies -1959.267585 Eh
Sum of electronic and thermal Enthalpies -1959.266641 Eh
Sum of electronic and thermal Free Energies -1959.361266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4893 -1.6099 0.2774 2.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5910 -169.3108 -175.2038 -0.0522 -1.1499 -1.6844

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