GENERAL INFO

Title: 000041828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 1 N 1 O 3
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: -1363.27429476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5861 -1.8321 0.1201 2.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6947 -135.4669 -129.6380 10.9693 3.2080 -0.4400

JOB |

Energies

Energy Value Units
SCF Done: -1363.27430138 Eh
Zero-point correction 0.372303 Eh
Thermal correction to Energy 0.395638 Eh
Thermal correction to Enthalpy 0.396582 Eh
Thermal correction to Gibbs Free Energy 0.315703 Eh
Sum of electronic and zero-point Energies -1362.901998 Eh
Sum of electronic and thermal Energies -1362.878664 Eh
Sum of electronic and thermal Enthalpies -1362.877720 Eh
Sum of electronic and thermal Free Energies -1362.958599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7039 -1.7260 0.0726 2.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3643 -133.4540 -130.0217 -10.1532 4.2651 0.9654

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