GENERAL INFO

Title: 000220901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23ClN2
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: -1115.84153229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3102 1.4180 1.6897 5.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7165 -106.9237 -113.2496 -4.1788 -1.5924 4.3643

JOB |

Energies

Energy Value Units
SCF Done: -1115.84151143 Eh
Zero-point correction 0.343694 Eh
Thermal correction to Energy 0.363623 Eh
Thermal correction to Enthalpy 0.364567 Eh
Thermal correction to Gibbs Free Energy 0.291500 Eh
Sum of electronic and zero-point Energies -1115.497817 Eh
Sum of electronic and thermal Energies -1115.477889 Eh
Sum of electronic and thermal Enthalpies -1115.476944 Eh
Sum of electronic and thermal Free Energies -1115.550011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3749 -1.4881 -1.4000 5.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8252 -106.0921 -113.6928 3.3344 -0.1158 4.0931

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