GENERAL INFO

Title: 000052429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 Cl 1 N 1 O 2
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: -1289.34842926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 -3.0649 1.1318 3.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0242 -124.7089 -143.7985 -4.4753 -19.9866 4.1810

JOB |

Energies

Energy Value Units
SCF Done: -1289.34846977 Eh
Zero-point correction 0.389997 Eh
Thermal correction to Energy 0.413892 Eh
Thermal correction to Enthalpy 0.414836 Eh
Thermal correction to Gibbs Free Energy 0.333361 Eh
Sum of electronic and zero-point Energies -1288.958473 Eh
Sum of electronic and thermal Energies -1288.934578 Eh
Sum of electronic and thermal Enthalpies -1288.933634 Eh
Sum of electronic and thermal Free Energies -1289.015109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2534 0.1646 -3.2527 3.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1475 -124.8677 -129.1449 20.3061 -3.8583 8.8244

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