GENERAL INFO

Title: 000162796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1011.74708438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8589 1.4403 -1.9872 3.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6521 -89.9080 -90.0653 0.5082 -6.3043 0.6272

JOB |

Energies

Energy Value Units
SCF Done: -1011.74706712 Eh
Zero-point correction 0.205886 Eh
Thermal correction to Energy 0.219128 Eh
Thermal correction to Enthalpy 0.220072 Eh
Thermal correction to Gibbs Free Energy 0.165343 Eh
Sum of electronic and zero-point Energies -1011.541181 Eh
Sum of electronic and thermal Energies -1011.527939 Eh
Sum of electronic and thermal Enthalpies -1011.526995 Eh
Sum of electronic and thermal Free Energies -1011.581724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0183 -0.2650 -2.3103 3.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4935 -87.8805 -91.0359 -4.7688 5.5272 -1.0475

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