GENERAL INFO

Title: 000211766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2
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: -1109.89460573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7002 -0.3496 -0.9291 1.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0364 -108.4058 -101.4026 3.5218 -4.6922 0.3885

JOB |

Energies

Energy Value Units
SCF Done: -1109.89464254 Eh
Zero-point correction 0.233421 Eh
Thermal correction to Energy 0.249076 Eh
Thermal correction to Enthalpy 0.250020 Eh
Thermal correction to Gibbs Free Energy 0.187513 Eh
Sum of electronic and zero-point Energies -1109.661221 Eh
Sum of electronic and thermal Energies -1109.645566 Eh
Sum of electronic and thermal Enthalpies -1109.644622 Eh
Sum of electronic and thermal Free Energies -1109.707130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7765 0.6401 -0.6798 1.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9161 -101.6547 -107.2252 7.8400 1.5328 -2.2719

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