GENERAL INFO

Title: 000163714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -935.611193245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6978 -6.5920 0.1321 6.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8132 -81.6785 -80.7497 11.1828 -0.2218 -0.0729

JOB |

Energies

Energy Value Units
SCF Done: -935.611091884 Eh
Zero-point correction 0.191436 Eh
Thermal correction to Energy 0.203994 Eh
Thermal correction to Enthalpy 0.204938 Eh
Thermal correction to Gibbs Free Energy 0.153596 Eh
Sum of electronic and zero-point Energies -935.419656 Eh
Sum of electronic and thermal Energies -935.407098 Eh
Sum of electronic and thermal Enthalpies -935.406154 Eh
Sum of electronic and thermal Free Energies -935.457496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2105 -6.6269 0.0048 6.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8845 -82.4744 -80.7523 -10.8164 0.0207 -0.0161

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