GENERAL INFO

Title: 000291946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN4
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: -1220.47701681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1930 -4.2848 0.2064 4.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5393 -114.2531 -108.0311 2.7671 2.4731 0.3189

JOB |

Energies

Energy Value Units
SCF Done: -1220.47699508 Eh
Zero-point correction 0.266036 Eh
Thermal correction to Energy 0.284367 Eh
Thermal correction to Enthalpy 0.285311 Eh
Thermal correction to Gibbs Free Energy 0.219374 Eh
Sum of electronic and zero-point Energies -1220.210959 Eh
Sum of electronic and thermal Energies -1220.192628 Eh
Sum of electronic and thermal Enthalpies -1220.191684 Eh
Sum of electronic and thermal Free Energies -1220.257621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6564 4.3999 0.1777 4.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6162 -115.5879 -109.2447 7.4167 -6.4064 0.8763

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