GENERAL INFO

Title: 000183710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -1473.48986008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5350 5.6391 2.9490 6.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0966 -116.6400 -109.3189 1.8497 -5.3118 3.1193

JOB |

Energies

Energy Value Units
SCF Done: -1473.48986158 Eh
Zero-point correction 0.238222 Eh
Thermal correction to Energy 0.254810 Eh
Thermal correction to Enthalpy 0.255754 Eh
Thermal correction to Gibbs Free Energy 0.193132 Eh
Sum of electronic and zero-point Energies -1473.251639 Eh
Sum of electronic and thermal Energies -1473.235052 Eh
Sum of electronic and thermal Enthalpies -1473.234108 Eh
Sum of electronic and thermal Free Energies -1473.296730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8758 -5.0140 3.6752 6.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7632 -118.5249 -107.1490 2.9485 4.6234 -2.1064

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