GENERAL INFO

Title: 000116769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 N 2
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: -1108.67769870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2223 3.9575 1.5217 5.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0418 -117.8856 -99.1449 17.5586 1.6209 -5.7223

JOB |

Energies

Energy Value Units
SCF Done: -1108.67773485 Eh
Zero-point correction 0.210814 Eh
Thermal correction to Energy 0.226034 Eh
Thermal correction to Enthalpy 0.226978 Eh
Thermal correction to Gibbs Free Energy 0.166305 Eh
Sum of electronic and zero-point Energies -1108.466921 Eh
Sum of electronic and thermal Energies -1108.451701 Eh
Sum of electronic and thermal Enthalpies -1108.450756 Eh
Sum of electronic and thermal Free Energies -1108.511429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0536 -4.2144 1.2692 5.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1608 -117.4340 -98.9808 19.4428 -2.0352 6.2142

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