GENERAL INFO

Title: 000107545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 Cl 1 N 2 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: -1418.36016810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7934 1.3810 0.7089 5.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5140 -149.8035 -149.1925 2.0817 -11.4033 -3.4116

JOB |

Energies

Energy Value Units
SCF Done: -1418.36018480 Eh
Zero-point correction 0.374388 Eh
Thermal correction to Energy 0.399496 Eh
Thermal correction to Enthalpy 0.400440 Eh
Thermal correction to Gibbs Free Energy 0.315113 Eh
Sum of electronic and zero-point Energies -1417.985797 Eh
Sum of electronic and thermal Energies -1417.960689 Eh
Sum of electronic and thermal Enthalpies -1417.959744 Eh
Sum of electronic and thermal Free Energies -1418.045072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6615 1.7595 0.9157 5.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1324 -149.1044 -148.8926 0.4135 -12.0379 -2.3763

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