GENERAL INFO

Title: 000240349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19ClN2O
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: -1302.83354050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2993 2.1128 0.0001 2.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9936 -120.1688 -138.6067 -5.5842 0.0011 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1302.83357627 Eh
Zero-point correction 0.322058 Eh
Thermal correction to Energy 0.342862 Eh
Thermal correction to Enthalpy 0.343806 Eh
Thermal correction to Gibbs Free Energy 0.270150 Eh
Sum of electronic and zero-point Energies -1302.511518 Eh
Sum of electronic and thermal Energies -1302.490715 Eh
Sum of electronic and thermal Enthalpies -1302.489770 Eh
Sum of electronic and thermal Free Energies -1302.563426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4921 2.0766 0.0001 2.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2100 -119.5245 -138.6074 -6.1809 0.0008 -0.0044

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