GENERAL INFO

Title: 000028054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 2 N 2 O 3
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: -1837.52512663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1859 1.3387 -1.5841 2.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7435 -141.3970 -146.9937 12.1768 5.0498 2.7522

JOB |

Energies

Energy Value Units
SCF Done: -1837.52506155 Eh
Zero-point correction 0.332625 Eh
Thermal correction to Energy 0.354571 Eh
Thermal correction to Enthalpy 0.355515 Eh
Thermal correction to Gibbs Free Energy 0.277711 Eh
Sum of electronic and zero-point Energies -1837.192437 Eh
Sum of electronic and thermal Energies -1837.170491 Eh
Sum of electronic and thermal Enthalpies -1837.169546 Eh
Sum of electronic and thermal Free Energies -1837.247350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1597 -1.0499 -1.8052 2.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6515 -139.8685 -148.1342 13.6647 -2.9653 -1.6214

Report data Creative Commons License
This HTML file Creative Commons License