GENERAL INFO

Title: 000191787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114867
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: -1471.12349631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7105 -0.6364 1.5729 2.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0494 -104.7331 -99.4461 1.6518 -6.3611 1.4633

JOB |

Energies

Energy Value Units
SCF Done: -1471.12348645 Eh
Zero-point correction 0.197598 Eh
Thermal correction to Energy 0.211548 Eh
Thermal correction to Enthalpy 0.212492 Eh
Thermal correction to Gibbs Free Energy 0.155472 Eh
Sum of electronic and zero-point Energies -1470.925888 Eh
Sum of electronic and thermal Energies -1470.911938 Eh
Sum of electronic and thermal Enthalpies -1470.910994 Eh
Sum of electronic and thermal Free Energies -1470.968015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6942 -0.3739 -1.6718 2.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9914 -101.6233 -101.7464 5.3497 5.4662 3.8437

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