GENERAL INFO

Title: 000254070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19Cl2N3
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: -1742.28723583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6224 1.1620 0.8498 3.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2423 -151.8057 -143.0875 -7.7957 -5.5915 1.8652

JOB |

Energies

Energy Value Units
SCF Done: -1742.28719257 Eh
Zero-point correction 0.325561 Eh
Thermal correction to Energy 0.347446 Eh
Thermal correction to Enthalpy 0.348391 Eh
Thermal correction to Gibbs Free Energy 0.270218 Eh
Sum of electronic and zero-point Energies -1741.961631 Eh
Sum of electronic and thermal Energies -1741.939746 Eh
Sum of electronic and thermal Enthalpies -1741.938802 Eh
Sum of electronic and thermal Free Energies -1742.016974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6058 1.4288 -0.3891 3.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4286 -149.6786 -145.4308 10.6039 -3.0610 -4.1621

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