GENERAL INFO

Title: 000059375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37763
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: -1323.57073610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 -1.5016 1.7932 2.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0408 -131.8410 -140.4048 -2.5267 1.8277 1.0912

JOB |

Energies

Energy Value Units
SCF Done: -1323.57066481 Eh
Zero-point correction 0.396358 Eh
Thermal correction to Energy 0.419718 Eh
Thermal correction to Enthalpy 0.420662 Eh
Thermal correction to Gibbs Free Energy 0.340995 Eh
Sum of electronic and zero-point Energies -1323.174307 Eh
Sum of electronic and thermal Energies -1323.150947 Eh
Sum of electronic and thermal Enthalpies -1323.150003 Eh
Sum of electronic and thermal Free Energies -1323.229670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0347 -0.6849 -2.2363 2.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1496 -131.8458 -141.0724 2.8160 1.6889 2.6017

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