GENERAL INFO

Title: 000028102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 Cl 1 N 1 O 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: -1441.81403000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4786 1.4254 -0.2414 1.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8325 -146.1753 -157.3648 16.1614 -18.2961 5.1428

JOB |

Energies

Energy Value Units
SCF Done: -1441.81400458 Eh
Zero-point correction 0.426863 Eh
Thermal correction to Energy 0.454437 Eh
Thermal correction to Enthalpy 0.455381 Eh
Thermal correction to Gibbs Free Energy 0.363952 Eh
Sum of electronic and zero-point Energies -1441.387142 Eh
Sum of electronic and thermal Energies -1441.359567 Eh
Sum of electronic and thermal Enthalpies -1441.358623 Eh
Sum of electronic and thermal Free Energies -1441.450053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3845 1.4570 0.2203 1.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4416 -144.2320 -155.7667 -16.8593 -18.7989 -3.6507

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