GENERAL INFO

Title: 000002719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 Cl 1 N 3
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: -1324.55631594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4601 -3.5766 2.8411 7.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4632 -135.7065 -140.0570 -4.2232 5.0877 -1.9028

JOB |

Energies

Energy Value Units
SCF Done: -1324.55630989 Eh
Zero-point correction 0.406252 Eh
Thermal correction to Energy 0.429598 Eh
Thermal correction to Enthalpy 0.430542 Eh
Thermal correction to Gibbs Free Energy 0.350710 Eh
Sum of electronic and zero-point Energies -1324.150058 Eh
Sum of electronic and thermal Energies -1324.126712 Eh
Sum of electronic and thermal Enthalpies -1324.125768 Eh
Sum of electronic and thermal Free Energies -1324.205600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6731 3.2806 -2.7800 7.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1427 -134.2761 -140.8629 2.3800 -5.2565 -2.0151

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