GENERAL INFO

Title: 000222909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22ClNO
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: -1097.70430160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2122 -5.5368 -0.0093 5.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9978 -121.6173 -103.4460 -2.6160 -0.0049 -0.0310

JOB |

Energies

Energy Value Units
SCF Done: -1097.70441586 Eh
Zero-point correction 0.332793 Eh
Thermal correction to Energy 0.348678 Eh
Thermal correction to Enthalpy 0.349622 Eh
Thermal correction to Gibbs Free Energy 0.289443 Eh
Sum of electronic and zero-point Energies -1097.371623 Eh
Sum of electronic and thermal Energies -1097.355738 Eh
Sum of electronic and thermal Enthalpies -1097.354794 Eh
Sum of electronic and thermal Free Energies -1097.414973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6208 -5.6341 -0.0004 5.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8074 -119.9435 -103.4451 -0.8886 0.0008 0.0012

Report data Creative Commons License
This HTML file Creative Commons License