GENERAL INFO

Title: 000235066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20ClNO4
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: -1398.04873926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1184 -3.5375 -0.7229 4.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7634 -133.9269 -136.9943 1.4153 -4.9583 -0.1882

JOB |

Energies

Energy Value Units
SCF Done: -1398.04865182 Eh
Zero-point correction 0.327083 Eh
Thermal correction to Energy 0.349921 Eh
Thermal correction to Enthalpy 0.350865 Eh
Thermal correction to Gibbs Free Energy 0.270873 Eh
Sum of electronic and zero-point Energies -1397.721569 Eh
Sum of electronic and thermal Energies -1397.698731 Eh
Sum of electronic and thermal Enthalpies -1397.697787 Eh
Sum of electronic and thermal Free Energies -1397.777779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9404 1.2682 3.8773 4.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4100 -136.5072 -130.2133 -3.8828 2.3339 -0.7127

Report data Creative Commons License
This HTML file Creative Commons License