GENERAL INFO

Title: 000182566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 N 7
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: -1540.91926365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9881 -2.9356 -1.2574 5.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3092 -143.6052 -165.1681 -0.5930 -10.1046 -3.5038

JOB |

Energies

Energy Value Units
SCF Done: -1540.91925003 Eh
Zero-point correction 0.388012 Eh
Thermal correction to Energy 0.411091 Eh
Thermal correction to Enthalpy 0.412035 Eh
Thermal correction to Gibbs Free Energy 0.332219 Eh
Sum of electronic and zero-point Energies -1540.531238 Eh
Sum of electronic and thermal Energies -1540.508159 Eh
Sum of electronic and thermal Enthalpies -1540.507215 Eh
Sum of electronic and thermal Free Energies -1540.587031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1360 2.8463 -0.9454 5.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5318 -144.0019 -163.4922 0.8737 8.0449 3.1979

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