GENERAL INFO

Title: 000280870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15ClN2
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: -1377.46904483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9735 1.0159 -0.0710 5.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9167 -128.2409 -146.5740 1.3655 -0.6407 8.1126

JOB |

Energies

Energy Value Units
SCF Done: -1377.46898824 Eh
Zero-point correction 0.297842 Eh
Thermal correction to Energy 0.317098 Eh
Thermal correction to Enthalpy 0.318043 Eh
Thermal correction to Gibbs Free Energy 0.247336 Eh
Sum of electronic and zero-point Energies -1377.171146 Eh
Sum of electronic and thermal Energies -1377.151890 Eh
Sum of electronic and thermal Enthalpies -1377.150946 Eh
Sum of electronic and thermal Free Energies -1377.221652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9734 -1.0134 0.0572 5.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0616 -126.7396 -148.0406 -1.0754 0.6362 5.9584

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