GENERAL INFO

Title: 000217466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20ClN3O
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: -1396.11065675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3637 1.7563 -0.1742 1.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2142 -134.4383 -145.6461 30.9968 2.5946 -0.8970

JOB |

Energies

Energy Value Units
SCF Done: -1396.11067285 Eh
Zero-point correction 0.346092 Eh
Thermal correction to Energy 0.367990 Eh
Thermal correction to Enthalpy 0.368934 Eh
Thermal correction to Gibbs Free Energy 0.291524 Eh
Sum of electronic and zero-point Energies -1395.764581 Eh
Sum of electronic and thermal Energies -1395.742683 Eh
Sum of electronic and thermal Enthalpies -1395.741738 Eh
Sum of electronic and thermal Free Energies -1395.819149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0124 1.7928 0.1806 1.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1828 -122.9939 -145.5671 -25.2722 2.2477 0.0786

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