GENERAL INFO

Title: 000181835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 3
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: -1360.22368102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6534 4.4367 1.8894 6.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4448 -142.5262 -149.4488 -12.8020 -7.7312 1.2723

JOB |

Energies

Energy Value Units
SCF Done: -1360.22360850 Eh
Zero-point correction 0.368939 Eh
Thermal correction to Energy 0.391050 Eh
Thermal correction to Enthalpy 0.391994 Eh
Thermal correction to Gibbs Free Energy 0.315435 Eh
Sum of electronic and zero-point Energies -1359.854670 Eh
Sum of electronic and thermal Energies -1359.832558 Eh
Sum of electronic and thermal Enthalpies -1359.831614 Eh
Sum of electronic and thermal Free Energies -1359.908173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7758 4.6907 -0.3045 6.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3686 -140.9238 -149.2682 15.0229 -2.9777 -0.2079

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