GENERAL INFO

Title: 000207073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 Cl 1 N 1 O 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: -1291.50029579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5504 -3.1626 2.8352 4.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2705 -145.4695 -129.4476 -1.4746 9.6350 3.3800

JOB |

Energies

Energy Value Units
SCF Done: -1291.50013026 Eh
Zero-point correction 0.422476 Eh
Thermal correction to Energy 0.444964 Eh
Thermal correction to Enthalpy 0.445908 Eh
Thermal correction to Gibbs Free Energy 0.369260 Eh
Sum of electronic and zero-point Energies -1291.077654 Eh
Sum of electronic and thermal Energies -1291.055166 Eh
Sum of electronic and thermal Enthalpies -1291.054222 Eh
Sum of electronic and thermal Free Energies -1291.130870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8926 3.5676 -1.4265 4.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1632 -132.3887 -129.9789 10.7543 -4.3400 -7.5817

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