GENERAL INFO

Title: 000058616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 Cl 1 N 3 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: -1323.57355263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2842 -0.8802 1.4273 1.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1318 -135.5703 -136.5963 1.2448 -1.9291 0.8849

JOB |

Energies

Energy Value Units
SCF Done: -1323.57348190 Eh
Zero-point correction 0.397426 Eh
Thermal correction to Energy 0.420498 Eh
Thermal correction to Enthalpy 0.421442 Eh
Thermal correction to Gibbs Free Energy 0.340868 Eh
Sum of electronic and zero-point Energies -1323.176056 Eh
Sum of electronic and thermal Energies -1323.152984 Eh
Sum of electronic and thermal Enthalpies -1323.152040 Eh
Sum of electronic and thermal Free Energies -1323.232614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3455 -1.5547 -0.5990 1.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3464 -137.1492 -135.3995 -2.4767 -1.7592 -0.8881

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