GENERAL INFO

Title: 000287902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O
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: -1183.81731705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5101 4.2986 0.5435 4.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1919 -106.2209 -115.5559 -3.7988 1.2598 -1.7869

JOB |

Energies

Energy Value Units
SCF Done: -1183.81733036 Eh
Zero-point correction 0.215197 Eh
Thermal correction to Energy 0.230760 Eh
Thermal correction to Enthalpy 0.231704 Eh
Thermal correction to Gibbs Free Energy 0.169664 Eh
Sum of electronic and zero-point Energies -1183.602133 Eh
Sum of electronic and thermal Energies -1183.586571 Eh
Sum of electronic and thermal Enthalpies -1183.585626 Eh
Sum of electronic and thermal Free Energies -1183.647666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3876 -4.3196 -0.6861 4.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0344 -106.4716 -115.6901 5.9437 -0.7132 -1.6031

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