GENERAL INFO

Title: 000250262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18Cl2N2O2
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: -1761.22597485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9987 -3.7884 -1.7322 4.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5574 -121.3302 -154.4470 -5.9227 -1.0907 3.5275

JOB |

Energies

Energy Value Units
SCF Done: -1761.22594221 Eh
Zero-point correction 0.307329 Eh
Thermal correction to Energy 0.328545 Eh
Thermal correction to Enthalpy 0.329489 Eh
Thermal correction to Gibbs Free Energy 0.251794 Eh
Sum of electronic and zero-point Energies -1760.918614 Eh
Sum of electronic and thermal Energies -1760.897397 Eh
Sum of electronic and thermal Enthalpies -1760.896453 Eh
Sum of electronic and thermal Free Energies -1760.974148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6554 3.3550 -2.0855 4.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7519 -119.7640 -152.0179 -1.6266 2.6270 -9.6416

Report data Creative Commons License
This HTML file Creative Commons License