GENERAL INFO

Title: 000023904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 3 N 3 O 6
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: -2462.34406140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7301 1.2220 -2.2670 2.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6183 -172.1232 -149.6942 3.6431 5.6474 0.5910

JOB |

Energies

Energy Value Units
SCF Done: -2462.34410118 Eh
Zero-point correction 0.312616 Eh
Thermal correction to Energy 0.338984 Eh
Thermal correction to Enthalpy 0.339928 Eh
Thermal correction to Gibbs Free Energy 0.250823 Eh
Sum of electronic and zero-point Energies -2462.031486 Eh
Sum of electronic and thermal Energies -2462.005118 Eh
Sum of electronic and thermal Enthalpies -2462.004173 Eh
Sum of electronic and thermal Free Energies -2462.093278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7666 1.2834 2.2205 2.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0818 -178.2416 -150.5103 0.5522 3.1035 5.7765

Report data Creative Commons License
This HTML file Creative Commons License