GENERAL INFO

Title: 000247201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22Cl2N2O3
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: -1876.83161787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4104 -2.3368 -3.4296 4.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1104 -152.5251 -160.4555 5.5589 -2.1873 -6.3845

JOB |

Energies

Energy Value Units
SCF Done: -1876.83153492 Eh
Zero-point correction 0.360383 Eh
Thermal correction to Energy 0.385778 Eh
Thermal correction to Enthalpy 0.386722 Eh
Thermal correction to Gibbs Free Energy 0.297382 Eh
Sum of electronic and zero-point Energies -1876.471152 Eh
Sum of electronic and thermal Energies -1876.445757 Eh
Sum of electronic and thermal Enthalpies -1876.444813 Eh
Sum of electronic and thermal Free Energies -1876.534153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6175 2.8271 2.8625 4.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5313 -156.7162 -156.3372 -2.6120 3.0500 -9.1293

Report data Creative Commons License
This HTML file Creative Commons License