GENERAL INFO

Title: 000211268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27ClN2O3
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: -1457.78448681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4587 0.2795 -3.3883 3.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5632 -141.4712 -146.2086 -14.7769 -8.8298 -1.3556

JOB |

Energies

Energy Value Units
SCF Done: -1457.78441866 Eh
Zero-point correction 0.420508 Eh
Thermal correction to Energy 0.444840 Eh
Thermal correction to Enthalpy 0.445784 Eh
Thermal correction to Gibbs Free Energy 0.362423 Eh
Sum of electronic and zero-point Energies -1457.363910 Eh
Sum of electronic and thermal Energies -1457.339579 Eh
Sum of electronic and thermal Enthalpies -1457.338635 Eh
Sum of electronic and thermal Free Energies -1457.421995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7572 1.1069 3.4477 3.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5049 -141.4883 -140.9090 12.2300 -9.6803 -1.9098

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