GENERAL INFO

Title: 000270219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClN7
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: -1386.33564903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8984 -0.8922 -0.1980 4.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7469 -117.3157 -140.2883 1.3276 0.1038 7.2885

JOB |

Energies

Energy Value Units
SCF Done: -1386.33564065 Eh
Zero-point correction 0.315876 Eh
Thermal correction to Energy 0.336458 Eh
Thermal correction to Enthalpy 0.337402 Eh
Thermal correction to Gibbs Free Energy 0.264370 Eh
Sum of electronic and zero-point Energies -1386.019764 Eh
Sum of electronic and thermal Energies -1385.999182 Eh
Sum of electronic and thermal Enthalpies -1385.998238 Eh
Sum of electronic and thermal Free Energies -1386.071271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9669 0.5452 0.0106 4.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5970 -115.8637 -142.2361 3.1541 -0.6323 -2.2403

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