GENERAL INFO

Title: 000275744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173427
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: -1097.71456176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1483 -4.2401 -3.2079 5.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9113 -109.7299 -105.4739 4.7984 4.9872 -4.9735

JOB |

Energies

Energy Value Units
SCF Done: -1097.71449086 Eh
Zero-point correction 0.332586 Eh
Thermal correction to Energy 0.347782 Eh
Thermal correction to Enthalpy 0.348726 Eh
Thermal correction to Gibbs Free Energy 0.289618 Eh
Sum of electronic and zero-point Energies -1097.381905 Eh
Sum of electronic and thermal Energies -1097.366709 Eh
Sum of electronic and thermal Enthalpies -1097.365765 Eh
Sum of electronic and thermal Free Energies -1097.424872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4511 5.2328 0.3176 5.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8750 -111.1676 -102.4557 5.6526 -0.6482 -1.6410

Report data Creative Commons License
This HTML file Creative Commons License