GENERAL INFO

Title: 000042105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1472.32991590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0140 -5.6248 0.4052 7.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8412 -91.4698 -107.5479 1.2891 -3.8388 0.2931

JOB |

Energies

Energy Value Units
SCF Done: -1472.32990412 Eh
Zero-point correction 0.216601 Eh
Thermal correction to Energy 0.232730 Eh
Thermal correction to Enthalpy 0.233675 Eh
Thermal correction to Gibbs Free Energy 0.171986 Eh
Sum of electronic and zero-point Energies -1472.113303 Eh
Sum of electronic and thermal Energies -1472.097174 Eh
Sum of electronic and thermal Enthalpies -1472.096230 Eh
Sum of electronic and thermal Free Energies -1472.157918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5054 -5.0636 -0.9981 7.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5437 -89.2574 -106.5796 -1.8481 -4.0908 2.4758

Report data Creative Commons License
This HTML file Creative Commons License