GENERAL INFO

Title: 000201755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121628
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: -1323.59074216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3102 1.2689 -0.2594 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9498 -166.1856 -125.6374 -3.6274 -1.9069 2.6459

JOB |

Energies

Energy Value Units
SCF Done: -1323.59071134 Eh
Zero-point correction 0.398023 Eh
Thermal correction to Energy 0.422101 Eh
Thermal correction to Enthalpy 0.423045 Eh
Thermal correction to Gibbs Free Energy 0.340009 Eh
Sum of electronic and zero-point Energies -1323.192688 Eh
Sum of electronic and thermal Energies -1323.168610 Eh
Sum of electronic and thermal Enthalpies -1323.167666 Eh
Sum of electronic and thermal Free Energies -1323.250703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7341 -2.2602 -0.2320 3.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9946 -139.1435 -125.6657 19.3808 -3.6911 0.1560

Report data Creative Commons License
This HTML file Creative Commons License