GENERAL INFO

Title: 000258966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160627
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: -1204.64688542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1491 0.2777 -4.7640 6.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9109 -107.7060 -118.5317 10.3945 15.8151 -6.1472

JOB |

Energies

Energy Value Units
SCF Done: -1204.64686315 Eh
Zero-point correction 0.294856 Eh
Thermal correction to Energy 0.312632 Eh
Thermal correction to Enthalpy 0.313576 Eh
Thermal correction to Gibbs Free Energy 0.247032 Eh
Sum of electronic and zero-point Energies -1204.352007 Eh
Sum of electronic and thermal Energies -1204.334232 Eh
Sum of electronic and thermal Enthalpies -1204.333287 Eh
Sum of electronic and thermal Free Energies -1204.399831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4963 1.4201 -4.2137 6.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4993 -103.9694 -121.9782 2.8228 19.7065 -1.6572

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