GENERAL INFO

Title: 000200860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 7
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: -1229.33551971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0691 -2.3163 -0.2334 2.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8260 -97.6620 -117.2073 4.7871 -1.3870 0.9561

JOB |

Energies

Energy Value Units
SCF Done: -1229.33557384 Eh
Zero-point correction 0.204929 Eh
Thermal correction to Energy 0.220520 Eh
Thermal correction to Enthalpy 0.221464 Eh
Thermal correction to Gibbs Free Energy 0.161186 Eh
Sum of electronic and zero-point Energies -1229.130645 Eh
Sum of electronic and thermal Energies -1229.115054 Eh
Sum of electronic and thermal Enthalpies -1229.114110 Eh
Sum of electronic and thermal Free Energies -1229.174388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3466 2.1799 -0.0204 2.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6402 -95.3031 -117.3288 5.8006 0.0507 0.0654

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