GENERAL INFO

Title: 000241984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13ClN6
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: -1480.90370378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8785 -0.6763 -0.6543 3.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6286 -130.5212 -151.8102 -11.6531 -0.4711 7.5663

JOB |

Energies

Energy Value Units
SCF Done: -1480.90370223 Eh
Zero-point correction 0.279927 Eh
Thermal correction to Energy 0.300018 Eh
Thermal correction to Enthalpy 0.300962 Eh
Thermal correction to Gibbs Free Energy 0.229904 Eh
Sum of electronic and zero-point Energies -1480.623775 Eh
Sum of electronic and thermal Energies -1480.603685 Eh
Sum of electronic and thermal Enthalpies -1480.602741 Eh
Sum of electronic and thermal Free Energies -1480.673798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8849 -0.7750 -0.4997 3.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5313 -127.9882 -154.0714 -11.5927 2.1163 1.6282

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