GENERAL INFO

Title: 000074356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1377.48853675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4314 4.6340 1.1164 4.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9638 -134.8071 -147.4807 5.0894 4.0924 8.3501

JOB |

Energies

Energy Value Units
SCF Done: -1377.48859718 Eh
Zero-point correction 0.298563 Eh
Thermal correction to Energy 0.317803 Eh
Thermal correction to Enthalpy 0.318747 Eh
Thermal correction to Gibbs Free Energy 0.248415 Eh
Sum of electronic and zero-point Energies -1377.190034 Eh
Sum of electronic and thermal Energies -1377.170794 Eh
Sum of electronic and thermal Enthalpies -1377.169850 Eh
Sum of electronic and thermal Free Energies -1377.240182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0976 -4.7810 -0.1998 4.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1524 -130.4477 -149.8274 -5.5493 -4.0097 6.4144

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