GENERAL INFO

Title: 000198817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119180
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: -1435.33181677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4118 3.9963 -0.9045 4.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5546 -160.6419 -146.2226 -1.2728 8.4942 4.3532

JOB |

Energies

Energy Value Units
SCF Done: -1435.33183044 Eh
Zero-point correction 0.371753 Eh
Thermal correction to Energy 0.395175 Eh
Thermal correction to Enthalpy 0.396120 Eh
Thermal correction to Gibbs Free Energy 0.313750 Eh
Sum of electronic and zero-point Energies -1434.960078 Eh
Sum of electronic and thermal Energies -1434.936655 Eh
Sum of electronic and thermal Enthalpies -1434.935711 Eh
Sum of electronic and thermal Free Energies -1435.018081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5045 -4.0831 -0.1636 4.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7858 -160.2687 -144.6330 -2.5620 -8.7118 -1.0668

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