GENERAL INFO

Title: 000124109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 Cl 2 N 1
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: -1521.15989557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1152 0.3881 -0.1082 4.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3420 -135.2470 -116.9148 -0.9594 0.4873 4.3568

JOB |

Energies

Energy Value Units
SCF Done: -1521.15981175 Eh
Zero-point correction 0.348388 Eh
Thermal correction to Energy 0.364797 Eh
Thermal correction to Enthalpy 0.365742 Eh
Thermal correction to Gibbs Free Energy 0.303125 Eh
Sum of electronic and zero-point Energies -1520.811424 Eh
Sum of electronic and thermal Energies -1520.795014 Eh
Sum of electronic and thermal Enthalpies -1520.794070 Eh
Sum of electronic and thermal Free Energies -1520.856687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1328 0.0635 -0.1365 4.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1922 -136.2833 -116.1128 0.5922 -0.8071 1.6748

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