GENERAL INFO

Title: 000289097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClN3
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: -1162.75970721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5726 -6.6833 -1.5788 6.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0762 -108.4773 -117.1961 -9.0946 -1.4926 1.0728

JOB |

Energies

Energy Value Units
SCF Done: -1162.75973874 Eh
Zero-point correction 0.206549 Eh
Thermal correction to Energy 0.220724 Eh
Thermal correction to Enthalpy 0.221669 Eh
Thermal correction to Gibbs Free Energy 0.164273 Eh
Sum of electronic and zero-point Energies -1162.553190 Eh
Sum of electronic and thermal Energies -1162.539014 Eh
Sum of electronic and thermal Enthalpies -1162.538070 Eh
Sum of electronic and thermal Free Energies -1162.595466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0443 6.8909 0.0173 6.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7902 -104.0605 -117.2303 -8.3641 -0.0258 -0.0895

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