GENERAL INFO

Title: 000224613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21Cl2N3O
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: -1780.57051758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9511 -1.9227 -1.5977 8.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5538 -148.2482 -143.4088 -0.3430 -2.0980 8.8894

JOB |

Energies

Energy Value Units
SCF Done: -1780.57045094 Eh
Zero-point correction 0.344948 Eh
Thermal correction to Energy 0.367954 Eh
Thermal correction to Enthalpy 0.368898 Eh
Thermal correction to Gibbs Free Energy 0.289654 Eh
Sum of electronic and zero-point Energies -1780.225503 Eh
Sum of electronic and thermal Energies -1780.202497 Eh
Sum of electronic and thermal Enthalpies -1780.201553 Eh
Sum of electronic and thermal Free Energies -1780.280797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9881 -1.0898 -2.1145 8.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9010 -154.8956 -136.8082 -0.5407 3.3057 2.2313

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