GENERAL INFO

Title: 000198815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 3 O 1
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: -1435.32951492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3335 2.7935 -0.5958 3.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7510 -149.8058 -145.7914 10.0341 4.5841 2.0701

JOB |

Energies

Energy Value Units
SCF Done: -1435.32946189 Eh
Zero-point correction 0.371747 Eh
Thermal correction to Energy 0.394299 Eh
Thermal correction to Enthalpy 0.395243 Eh
Thermal correction to Gibbs Free Energy 0.315838 Eh
Sum of electronic and zero-point Energies -1434.957715 Eh
Sum of electronic and thermal Energies -1434.935163 Eh
Sum of electronic and thermal Enthalpies -1434.934218 Eh
Sum of electronic and thermal Free Energies -1435.013624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4706 -2.7343 -0.1601 3.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5215 -148.8307 -145.0816 9.3273 -6.5450 -1.4333

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