GENERAL INFO

Title: 000287913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184569
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: -1183.81769930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5216 -3.4787 0.2703 4.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9190 -108.1124 -115.6074 16.9680 -3.4395 1.9572

JOB |

Energies

Energy Value Units
SCF Done: -1183.81769667 Eh
Zero-point correction 0.215265 Eh
Thermal correction to Energy 0.230822 Eh
Thermal correction to Enthalpy 0.231766 Eh
Thermal correction to Gibbs Free Energy 0.169682 Eh
Sum of electronic and zero-point Energies -1183.602431 Eh
Sum of electronic and thermal Energies -1183.586875 Eh
Sum of electronic and thermal Enthalpies -1183.585931 Eh
Sum of electronic and thermal Free Energies -1183.648015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3623 -3.5877 -0.2831 4.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3394 -107.4345 -115.6450 -18.6141 -3.6413 -1.9155

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