GENERAL INFO

Title: 000036073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1381.53277925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1092 -0.1079 1.0618 1.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1921 -141.9253 -136.3750 -8.7844 3.1903 -0.0263

JOB |

Energies

Energy Value Units
SCF Done: -1381.53278003 Eh
Zero-point correction 0.393735 Eh
Thermal correction to Energy 0.416842 Eh
Thermal correction to Enthalpy 0.417786 Eh
Thermal correction to Gibbs Free Energy 0.338546 Eh
Sum of electronic and zero-point Energies -1381.139045 Eh
Sum of electronic and thermal Energies -1381.115938 Eh
Sum of electronic and thermal Enthalpies -1381.114994 Eh
Sum of electronic and thermal Free Energies -1381.194234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0970 -0.2418 -1.0526 1.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7460 -141.4876 -137.2422 6.7942 -5.7616 2.3601

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