GENERAL INFO

Title: 000134098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1471.12214609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7726 2.2752 -1.8189 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1818 -101.4074 -101.1049 -6.1279 -6.9940 1.6310

JOB |

Energies

Energy Value Units
SCF Done: -1471.12218677 Eh
Zero-point correction 0.196439 Eh
Thermal correction to Energy 0.210922 Eh
Thermal correction to Enthalpy 0.211866 Eh
Thermal correction to Gibbs Free Energy 0.154039 Eh
Sum of electronic and zero-point Energies -1470.925748 Eh
Sum of electronic and thermal Energies -1470.911265 Eh
Sum of electronic and thermal Enthalpies -1470.910321 Eh
Sum of electronic and thermal Free Energies -1470.968148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0052 0.6707 -2.4930 4.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4722 -96.1887 -102.6650 -8.2562 -4.7203 1.6048

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