GENERAL INFO

Title: 000250922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClN3O
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: -1241.46466208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2419 -1.7357 -0.0015 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5269 -151.3589 -117.1289 -6.3837 -9.4433 -4.0945

JOB |

Energies

Energy Value Units
SCF Done: -1241.46465019 Eh
Zero-point correction 0.272973 Eh
Thermal correction to Energy 0.292792 Eh
Thermal correction to Enthalpy 0.293736 Eh
Thermal correction to Gibbs Free Energy 0.222172 Eh
Sum of electronic and zero-point Energies -1241.191678 Eh
Sum of electronic and thermal Energies -1241.171858 Eh
Sum of electronic and thermal Enthalpies -1241.170914 Eh
Sum of electronic and thermal Free Energies -1241.242478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1424 -1.7458 0.0466 1.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5666 -151.9545 -115.5982 6.1115 -4.7645 5.0320

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