GENERAL INFO

Title: 000195596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 1 N 2 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: -1305.17522415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2354 -1.1961 3.5808 4.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3773 -122.9724 -140.4369 -1.6542 -0.2347 -5.6676

JOB |

Energies

Energy Value Units
SCF Done: -1305.17525607 Eh
Zero-point correction 0.370096 Eh
Thermal correction to Energy 0.389691 Eh
Thermal correction to Enthalpy 0.390636 Eh
Thermal correction to Gibbs Free Energy 0.321507 Eh
Sum of electronic and zero-point Energies -1304.805160 Eh
Sum of electronic and thermal Energies -1304.785565 Eh
Sum of electronic and thermal Enthalpies -1304.784621 Eh
Sum of electronic and thermal Free Energies -1304.853750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3533 -1.4084 -3.3898 4.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3014 -121.0456 -142.1446 -0.9767 -1.3698 2.5684

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