GENERAL INFO

Title: 000296049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26ClNO
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: -1100.08560469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2794 0.4720 1.0779 2.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9461 -107.6023 -111.1819 3.7472 -7.7362 5.0074

JOB |

Energies

Energy Value Units
SCF Done: -1100.08566819 Eh
Zero-point correction 0.371025 Eh
Thermal correction to Energy 0.390960 Eh
Thermal correction to Enthalpy 0.391905 Eh
Thermal correction to Gibbs Free Energy 0.318586 Eh
Sum of electronic and zero-point Energies -1099.714644 Eh
Sum of electronic and thermal Energies -1099.694708 Eh
Sum of electronic and thermal Enthalpies -1099.693764 Eh
Sum of electronic and thermal Free Energies -1099.767083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2322 0.0631 -1.2617 2.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8659 -112.1823 -108.0687 -7.3117 6.4190 5.6018

Report data Creative Commons License
This HTML file Creative Commons License