GENERAL INFO

Title: 000221461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21Cl2NO
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: -1633.16373838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6815 -0.0707 4.2055 4.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5575 -125.5900 -136.8824 -0.7181 2.2229 -2.1867

JOB |

Energies

Energy Value Units
SCF Done: -1633.16371291 Eh
Zero-point correction 0.327447 Eh
Thermal correction to Energy 0.348709 Eh
Thermal correction to Enthalpy 0.349653 Eh
Thermal correction to Gibbs Free Energy 0.275958 Eh
Sum of electronic and zero-point Energies -1632.836265 Eh
Sum of electronic and thermal Energies -1632.815004 Eh
Sum of electronic and thermal Enthalpies -1632.814060 Eh
Sum of electronic and thermal Free Energies -1632.887755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6266 -0.1915 -4.2360 4.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8618 -125.4631 -136.6840 1.3625 3.8552 1.2161

Report data Creative Commons License
This HTML file Creative Commons License