GENERAL INFO

Title: 000237860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN4
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: -1218.03627247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1103 -2.3756 0.7940 3.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5776 -121.7971 -111.9987 -6.1427 -0.5543 -1.0636

JOB |

Energies

Energy Value Units
SCF Done: -1218.03628255 Eh
Zero-point correction 0.222483 Eh
Thermal correction to Energy 0.237950 Eh
Thermal correction to Enthalpy 0.238895 Eh
Thermal correction to Gibbs Free Energy 0.175797 Eh
Sum of electronic and zero-point Energies -1217.813799 Eh
Sum of electronic and thermal Energies -1217.798332 Eh
Sum of electronic and thermal Enthalpies -1217.797388 Eh
Sum of electronic and thermal Free Energies -1217.860485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1380 -2.3268 -0.8303 3.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9232 -122.4274 -111.7194 5.1933 -0.3120 0.4371

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