GENERAL INFO

Title: 000288565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O
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: -1185.07171260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9926 -0.5167 -0.3809 1.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5718 -110.4640 -111.5212 4.6461 -0.5251 8.0243

JOB |

Energies

Energy Value Units
SCF Done: -1185.07173741 Eh
Zero-point correction 0.239638 Eh
Thermal correction to Energy 0.254770 Eh
Thermal correction to Enthalpy 0.255714 Eh
Thermal correction to Gibbs Free Energy 0.196941 Eh
Sum of electronic and zero-point Energies -1184.832099 Eh
Sum of electronic and thermal Energies -1184.816967 Eh
Sum of electronic and thermal Enthalpies -1184.816023 Eh
Sum of electronic and thermal Free Energies -1184.874797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1176 -0.3868 -0.0249 1.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0286 -103.4255 -119.4621 -0.2036 -0.0367 0.0156

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