GENERAL INFO

Title: 000057587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1380.46728331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8013 -7.7658 -0.9415 9.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1271 -92.1157 -129.0915 16.7587 23.3439 -4.9453

JOB |

Energies

Energy Value Units
SCF Done: -1380.46729814 Eh
Zero-point correction 0.370767 Eh
Thermal correction to Energy 0.392489 Eh
Thermal correction to Enthalpy 0.393433 Eh
Thermal correction to Gibbs Free Energy 0.317632 Eh
Sum of electronic and zero-point Energies -1380.096532 Eh
Sum of electronic and thermal Energies -1380.074809 Eh
Sum of electronic and thermal Enthalpies -1380.073865 Eh
Sum of electronic and thermal Free Energies -1380.149667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6693 8.6815 -0.0486 9.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1047 -89.5707 -129.7043 -18.9809 -19.0885 -9.0819

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