GENERAL INFO

Title: 000239048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21Cl2NO
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: -1595.09477020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1215 -0.7883 0.3926 1.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1356 -124.0691 -134.3625 -13.8346 6.6865 -5.5473

JOB |

Energies

Energy Value Units
SCF Done: -1595.09474139 Eh
Zero-point correction 0.324158 Eh
Thermal correction to Energy 0.344368 Eh
Thermal correction to Enthalpy 0.345312 Eh
Thermal correction to Gibbs Free Energy 0.271249 Eh
Sum of electronic and zero-point Energies -1594.770584 Eh
Sum of electronic and thermal Energies -1594.750374 Eh
Sum of electronic and thermal Enthalpies -1594.749430 Eh
Sum of electronic and thermal Free Energies -1594.823492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0214 0.8646 0.4908 1.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5840 -122.6736 -133.0569 -13.7496 -7.8499 7.1986

Report data Creative Commons License
This HTML file Creative Commons License