GENERAL INFO

Title: 000259432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClN3O
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: -1204.64929508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6740 1.4387 -2.5544 8.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4276 -115.7827 -117.7392 -0.7419 0.3531 1.5717

JOB |

Energies

Energy Value Units
SCF Done: -1204.64921267 Eh
Zero-point correction 0.296053 Eh
Thermal correction to Energy 0.313225 Eh
Thermal correction to Enthalpy 0.314170 Eh
Thermal correction to Gibbs Free Energy 0.248054 Eh
Sum of electronic and zero-point Energies -1204.353159 Eh
Sum of electronic and thermal Energies -1204.335987 Eh
Sum of electronic and thermal Enthalpies -1204.335043 Eh
Sum of electronic and thermal Free Energies -1204.401159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6383 -3.0043 0.3369 8.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0735 -117.4918 -114.9681 -1.3678 -0.0230 0.4420

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