GENERAL INFO

Title: 000035680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 Cl 1 N 1 O 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: -1364.26682377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8196 -0.7172 -1.4409 2.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8572 -132.5309 -143.2660 2.8091 3.5299 -1.7856

JOB |

Energies

Energy Value Units
SCF Done: -1364.26692003 Eh
Zero-point correction 0.380679 Eh
Thermal correction to Energy 0.403155 Eh
Thermal correction to Enthalpy 0.404100 Eh
Thermal correction to Gibbs Free Energy 0.329096 Eh
Sum of electronic and zero-point Energies -1363.886241 Eh
Sum of electronic and thermal Energies -1363.863765 Eh
Sum of electronic and thermal Enthalpies -1363.862820 Eh
Sum of electronic and thermal Free Energies -1363.937824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8090 0.6314 1.4933 2.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1014 -131.6949 -143.6014 -3.0893 -3.5957 0.1662

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