GENERAL INFO

Title: 000030813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 O 2
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: -1455.20400712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4878 -5.4610 -1.0665 7.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2571 -148.7892 -141.4734 7.4209 -0.7878 1.3618

JOB |

Energies

Energy Value Units
SCF Done: -1455.20408997 Eh
Zero-point correction 0.360181 Eh
Thermal correction to Energy 0.382893 Eh
Thermal correction to Enthalpy 0.383837 Eh
Thermal correction to Gibbs Free Energy 0.304054 Eh
Sum of electronic and zero-point Energies -1454.843909 Eh
Sum of electronic and thermal Energies -1454.821197 Eh
Sum of electronic and thermal Enthalpies -1454.820253 Eh
Sum of electronic and thermal Free Energies -1454.900036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4034 5.6129 0.4523 7.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1397 -147.5424 -142.5644 8.2770 2.4260 -2.9274

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