GENERAL INFO

Title: 000115925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 1
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: -942.805621963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9713 -0.1021 1.3757 3.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9380 -82.2847 -87.0292 1.3256 0.8858 3.5803

JOB |

Energies

Energy Value Units
SCF Done: -942.805638458 Eh
Zero-point correction 0.243908 Eh
Thermal correction to Energy 0.258029 Eh
Thermal correction to Enthalpy 0.258974 Eh
Thermal correction to Gibbs Free Energy 0.200483 Eh
Sum of electronic and zero-point Energies -942.561730 Eh
Sum of electronic and thermal Energies -942.547609 Eh
Sum of electronic and thermal Enthalpies -942.546665 Eh
Sum of electronic and thermal Free Energies -942.605155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0133 -0.1387 1.2776 3.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3723 -82.5428 -86.6492 1.1363 1.6757 3.6436

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