GENERAL INFO

Title: 000232195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19Cl2NO5
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: -1970.63626381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1874 3.4835 -1.4203 3.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4590 -149.4333 -149.5440 -9.1218 -9.3455 4.5230

JOB |

Energies

Energy Value Units
SCF Done: -1970.63633265 Eh
Zero-point correction 0.325933 Eh
Thermal correction to Energy 0.351492 Eh
Thermal correction to Enthalpy 0.352436 Eh
Thermal correction to Gibbs Free Energy 0.267674 Eh
Sum of electronic and zero-point Energies -1970.310400 Eh
Sum of electronic and thermal Energies -1970.284841 Eh
Sum of electronic and thermal Enthalpies -1970.283897 Eh
Sum of electronic and thermal Free Energies -1970.368658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0540 3.6359 1.5290 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0398 -151.0811 -141.1945 3.4433 -8.9913 3.3434

Report data Creative Commons License
This HTML file Creative Commons License