GENERAL INFO

Title: 000068915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 1 N 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: -1189.56968069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3430 -4.2005 -0.2385 4.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0200 -111.9238 -125.6606 -18.3627 4.7932 0.6166

JOB |

Energies

Energy Value Units
SCF Done: -1189.56972376 Eh
Zero-point correction 0.313772 Eh
Thermal correction to Energy 0.331577 Eh
Thermal correction to Enthalpy 0.332521 Eh
Thermal correction to Gibbs Free Energy 0.266889 Eh
Sum of electronic and zero-point Energies -1189.255952 Eh
Sum of electronic and thermal Energies -1189.238147 Eh
Sum of electronic and thermal Enthalpies -1189.237203 Eh
Sum of electronic and thermal Free Energies -1189.302835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6148 -4.1726 0.1760 4.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3428 -107.4895 -125.6704 17.9081 5.1026 0.0206

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