GENERAL INFO

Title: 000114956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 3 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: -1510.49447044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7252 3.1032 3.5520 6.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2089 -146.3080 -149.2434 23.5708 2.9544 8.3620

JOB |

Energies

Energy Value Units
SCF Done: -1510.49441296 Eh
Zero-point correction 0.377012 Eh
Thermal correction to Energy 0.401530 Eh
Thermal correction to Enthalpy 0.402475 Eh
Thermal correction to Gibbs Free Energy 0.319052 Eh
Sum of electronic and zero-point Energies -1510.117401 Eh
Sum of electronic and thermal Energies -1510.092883 Eh
Sum of electronic and thermal Enthalpies -1510.091938 Eh
Sum of electronic and thermal Free Energies -1510.175361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0724 3.5243 -2.6679 6.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1448 -149.5412 -148.6929 -21.5278 1.9148 -12.2853

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