GENERAL INFO

Title: 000287311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184935
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: -1204.66369245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5886 -3.3015 0.9402 4.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2484 -105.7264 -119.3114 -11.4248 15.2152 1.8062

JOB |

Energies

Energy Value Units
SCF Done: -1204.66371752 Eh
Zero-point correction 0.295480 Eh
Thermal correction to Energy 0.313503 Eh
Thermal correction to Enthalpy 0.314448 Eh
Thermal correction to Gibbs Free Energy 0.246456 Eh
Sum of electronic and zero-point Energies -1204.368238 Eh
Sum of electronic and thermal Energies -1204.350214 Eh
Sum of electronic and thermal Enthalpies -1204.349270 Eh
Sum of electronic and thermal Free Energies -1204.417261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5790 -3.3534 -0.7679 4.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7056 -110.3487 -113.0182 -18.2033 4.6260 5.6919

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