GENERAL INFO

Title: 000211290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28Cl2N2O3
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: -1956.41512613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9944 2.5587 -2.5977 3.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9192 -185.7860 -161.0129 -9.8286 -1.5395 -10.0193

JOB |

Energies

Energy Value Units
SCF Done: -1956.41507091 Eh
Zero-point correction 0.438062 Eh
Thermal correction to Energy 0.465254 Eh
Thermal correction to Enthalpy 0.466198 Eh
Thermal correction to Gibbs Free Energy 0.375986 Eh
Sum of electronic and zero-point Energies -1955.977009 Eh
Sum of electronic and thermal Energies -1955.949817 Eh
Sum of electronic and thermal Enthalpies -1955.948873 Eh
Sum of electronic and thermal Free Energies -1956.039084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3828 -1.7487 -2.3558 3.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0273 -187.3569 -162.5745 3.0316 -5.3566 11.7980

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