GENERAL INFO

Title: 000295515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25ClN2O2
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: -1381.51488599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7039 -0.7860 -0.8606 2.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8891 -132.4348 -142.0259 3.7840 -18.8391 -3.6547

JOB |

Energies

Energy Value Units
SCF Done: -1381.51486266 Eh
Zero-point correction 0.393354 Eh
Thermal correction to Energy 0.416676 Eh
Thermal correction to Enthalpy 0.417621 Eh
Thermal correction to Gibbs Free Energy 0.335074 Eh
Sum of electronic and zero-point Energies -1381.121509 Eh
Sum of electronic and thermal Energies -1381.098186 Eh
Sum of electronic and thermal Enthalpies -1381.097242 Eh
Sum of electronic and thermal Free Energies -1381.179789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7599 0.9708 0.4676 2.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5388 -135.7287 -137.1196 2.0312 18.1290 -4.7728

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