GENERAL INFO

Title: 000051399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1401.34042184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7113 -1.2229 -0.8037 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4192 -142.2885 -140.0854 -0.7803 2.4464 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -1401.34042446 Eh
Zero-point correction 0.381608 Eh
Thermal correction to Energy 0.403499 Eh
Thermal correction to Enthalpy 0.404443 Eh
Thermal correction to Gibbs Free Energy 0.326215 Eh
Sum of electronic and zero-point Energies -1400.958816 Eh
Sum of electronic and thermal Energies -1400.936925 Eh
Sum of electronic and thermal Enthalpies -1400.935981 Eh
Sum of electronic and thermal Free Energies -1401.014209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6632 1.5341 0.4857 4.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2851 -142.4111 -140.1754 0.4721 -2.6444 0.6080

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