GENERAL INFO

Title: 000242100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146288
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: -1742.28705325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6944 -0.9120 -1.1948 3.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7479 -156.6739 -143.1688 -0.9855 13.1455 -1.1270

JOB |

Energies

Energy Value Units
SCF Done: -1742.28698406 Eh
Zero-point correction 0.325065 Eh
Thermal correction to Energy 0.346969 Eh
Thermal correction to Enthalpy 0.347913 Eh
Thermal correction to Gibbs Free Energy 0.269705 Eh
Sum of electronic and zero-point Energies -1741.961919 Eh
Sum of electronic and thermal Energies -1741.940015 Eh
Sum of electronic and thermal Enthalpies -1741.939071 Eh
Sum of electronic and thermal Free Energies -1742.017279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6807 -0.7055 1.3541 3.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6464 -155.8086 -144.2107 2.7489 13.8897 3.5532

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