GENERAL INFO

Title: 000124832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 2 N 2 O 4
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: -1951.83451862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7169 -3.5682 -2.0010 4.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8340 -147.8915 -168.5983 -9.0160 -2.4409 10.2621

JOB |

Energies

Energy Value Units
SCF Done: -1951.83454138 Eh
Zero-point correction 0.361775 Eh
Thermal correction to Energy 0.387327 Eh
Thermal correction to Enthalpy 0.388271 Eh
Thermal correction to Gibbs Free Energy 0.301414 Eh
Sum of electronic and zero-point Energies -1951.472766 Eh
Sum of electronic and thermal Energies -1951.447214 Eh
Sum of electronic and thermal Enthalpies -1951.446270 Eh
Sum of electronic and thermal Free Energies -1951.533128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1864 -1.7078 -3.4612 4.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4871 -169.4423 -154.7498 -19.2077 -5.4853 14.3723

Report data Creative Commons License
This HTML file Creative Commons License