GENERAL INFO

Title: 000236215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Cl2N3O
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: -1622.41966884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1516 -5.8681 3.4254 9.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7405 -119.5262 -120.5317 -23.8117 5.2631 2.5682

JOB |

Energies

Energy Value Units
SCF Done: -1622.41956916 Eh
Zero-point correction 0.211465 Eh
Thermal correction to Energy 0.228695 Eh
Thermal correction to Enthalpy 0.229639 Eh
Thermal correction to Gibbs Free Energy 0.165038 Eh
Sum of electronic and zero-point Energies -1622.208105 Eh
Sum of electronic and thermal Energies -1622.190874 Eh
Sum of electronic and thermal Enthalpies -1622.189930 Eh
Sum of electronic and thermal Free Energies -1622.254531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3871 4.1252 -6.1620 9.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3895 -121.4487 -118.6535 -8.8048 25.4548 2.9319

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