GENERAL INFO

Title: 000052532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 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: -973.690013403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3795 2.2286 -1.0698 6.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5246 -81.8162 -80.8227 -2.1765 2.6925 -2.5622

JOB |

Energies

Energy Value Units
SCF Done: -973.689977966 Eh
Zero-point correction 0.198502 Eh
Thermal correction to Energy 0.211997 Eh
Thermal correction to Enthalpy 0.212941 Eh
Thermal correction to Gibbs Free Energy 0.157778 Eh
Sum of electronic and zero-point Energies -973.491476 Eh
Sum of electronic and thermal Energies -973.477981 Eh
Sum of electronic and thermal Enthalpies -973.477037 Eh
Sum of electronic and thermal Free Energies -973.532200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6402 -1.5478 0.5704 6.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7421 -80.5612 -83.4925 -3.4646 -1.8168 1.5961

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