GENERAL INFO

Title: 000136805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69292
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: -935.603485161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2974 -3.7769 -0.0391 7.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6308 -79.8858 -80.2208 -9.4333 -0.0557 0.0569

JOB |

Energies

Energy Value Units
SCF Done: -935.603489016 Eh
Zero-point correction 0.192061 Eh
Thermal correction to Energy 0.204790 Eh
Thermal correction to Enthalpy 0.205734 Eh
Thermal correction to Gibbs Free Energy 0.151227 Eh
Sum of electronic and zero-point Energies -935.411428 Eh
Sum of electronic and thermal Energies -935.398699 Eh
Sum of electronic and thermal Enthalpies -935.397755 Eh
Sum of electronic and thermal Free Energies -935.452262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2488 3.8569 -0.0166 7.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3303 -80.4444 -80.2219 -8.8430 -0.0224 0.0144

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