GENERAL INFO

Title: 000035159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26616
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: -935.653344918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1200 -0.7524 2.2600 2.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1721 -75.9431 -81.0656 2.7794 -8.7865 0.7065

JOB |

Energies

Energy Value Units
SCF Done: -935.653337249 Eh
Zero-point correction 0.191535 Eh
Thermal correction to Energy 0.204627 Eh
Thermal correction to Enthalpy 0.205571 Eh
Thermal correction to Gibbs Free Energy 0.148956 Eh
Sum of electronic and zero-point Energies -935.461802 Eh
Sum of electronic and thermal Energies -935.448710 Eh
Sum of electronic and thermal Enthalpies -935.447766 Eh
Sum of electronic and thermal Free Energies -935.504382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5583 1.3767 1.6135 2.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3661 -75.1757 -77.7066 4.2758 5.8126 -0.2207

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