GENERAL INFO

Title: 000123501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 2 N 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: -1510.36854247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8565 -0.2664 2.9071 4.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4788 -114.1417 -104.2656 0.1269 -1.7049 -2.0382

JOB |

Energies

Energy Value Units
SCF Done: -1510.36858650 Eh
Zero-point correction 0.223207 Eh
Thermal correction to Energy 0.238719 Eh
Thermal correction to Enthalpy 0.239664 Eh
Thermal correction to Gibbs Free Energy 0.179588 Eh
Sum of electronic and zero-point Energies -1510.145380 Eh
Sum of electronic and thermal Energies -1510.129867 Eh
Sum of electronic and thermal Enthalpies -1510.128923 Eh
Sum of electronic and thermal Free Energies -1510.188998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2029 -0.1770 2.5271 4.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1435 -114.2553 -104.5041 0.2492 0.8855 -1.6948

Report data Creative Commons License
This HTML file Creative Commons License