GENERAL INFO

Title: 000198250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1456.44127128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9001 -2.0787 -3.1943 4.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2874 -143.9420 -158.0450 -3.5261 2.7784 -5.8367

JOB |

Energies

Energy Value Units
SCF Done: -1456.44134299 Eh
Zero-point correction 0.381866 Eh
Thermal correction to Energy 0.404991 Eh
Thermal correction to Enthalpy 0.405935 Eh
Thermal correction to Gibbs Free Energy 0.328949 Eh
Sum of electronic and zero-point Energies -1456.059477 Eh
Sum of electronic and thermal Energies -1456.036352 Eh
Sum of electronic and thermal Enthalpies -1456.035408 Eh
Sum of electronic and thermal Free Energies -1456.112394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7990 1.8945 2.2153 4.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7630 -153.7636 -145.3430 -0.2031 1.2789 -8.5903

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