GENERAL INFO

Title: 000272109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClN2
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: -1107.46313375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1193 -6.6095 -0.0152 6.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9802 -113.4779 -100.2201 -7.3687 -0.0529 0.0562

JOB |

Energies

Energy Value Units
SCF Done: -1107.46310285 Eh
Zero-point correction 0.189272 Eh
Thermal correction to Energy 0.201553 Eh
Thermal correction to Enthalpy 0.202497 Eh
Thermal correction to Gibbs Free Energy 0.149731 Eh
Sum of electronic and zero-point Energies -1107.273830 Eh
Sum of electronic and thermal Energies -1107.261550 Eh
Sum of electronic and thermal Enthalpies -1107.260606 Eh
Sum of electronic and thermal Free Energies -1107.313372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8870 6.4327 -0.0209 6.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7594 -110.1941 -100.2193 7.3796 -0.0014 0.1305

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