GENERAL INFO

Title: 000258962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClN3
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: -1128.25548924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7746 -1.5734 0.8060 2.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0762 -108.1493 -110.1504 21.6320 -1.1170 -1.3763

JOB |

Energies

Energy Value Units
SCF Done: -1128.25549081 Eh
Zero-point correction 0.266920 Eh
Thermal correction to Energy 0.283058 Eh
Thermal correction to Enthalpy 0.284003 Eh
Thermal correction to Gibbs Free Energy 0.222534 Eh
Sum of electronic and zero-point Energies -1127.988571 Eh
Sum of electronic and thermal Energies -1127.972432 Eh
Sum of electronic and thermal Enthalpies -1127.971488 Eh
Sum of electronic and thermal Free Energies -1128.032957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8160 1.5440 0.7699 2.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1808 -106.9819 -110.3820 21.8305 0.2754 0.3606

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