GENERAL INFO

Title: 000226012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25Cl2N3
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: -1783.93236750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0649 -1.8619 1.6825 5.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2789 -148.5263 -155.2865 0.0458 4.4260 0.9124

JOB |

Energies

Energy Value Units
SCF Done: -1783.93243100 Eh
Zero-point correction 0.396507 Eh
Thermal correction to Energy 0.420268 Eh
Thermal correction to Enthalpy 0.421212 Eh
Thermal correction to Gibbs Free Energy 0.340799 Eh
Sum of electronic and zero-point Energies -1783.535924 Eh
Sum of electronic and thermal Energies -1783.512163 Eh
Sum of electronic and thermal Enthalpies -1783.511219 Eh
Sum of electronic and thermal Free Energies -1783.591632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9314 2.6111 -0.9034 5.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0328 -150.4417 -154.0773 1.5868 -4.2793 3.4640

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