GENERAL INFO

Title: 000248103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21Cl2N3
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: -1781.51700560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1294 2.2153 1.0717 2.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5937 -135.9620 -158.2350 -1.9119 -1.5133 18.3420

JOB |

Energies

Energy Value Units
SCF Done: -1781.51698451 Eh
Zero-point correction 0.353563 Eh
Thermal correction to Energy 0.376272 Eh
Thermal correction to Enthalpy 0.377216 Eh
Thermal correction to Gibbs Free Energy 0.297524 Eh
Sum of electronic and zero-point Energies -1781.163422 Eh
Sum of electronic and thermal Energies -1781.140713 Eh
Sum of electronic and thermal Enthalpies -1781.139769 Eh
Sum of electronic and thermal Free Energies -1781.219460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2532 -2.1533 -1.1704 2.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9065 -137.7473 -156.4618 4.5202 3.1890 19.3038

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