GENERAL INFO

Title: 000207186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20ClN3O2
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: -1433.18308986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3116 1.0539 0.4159 2.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8945 -140.3007 -142.4000 -14.5963 -4.5454 4.1196

JOB |

Energies

Energy Value Units
SCF Done: -1433.18306321 Eh
Zero-point correction 0.343939 Eh
Thermal correction to Energy 0.364583 Eh
Thermal correction to Enthalpy 0.365527 Eh
Thermal correction to Gibbs Free Energy 0.292326 Eh
Sum of electronic and zero-point Energies -1432.839124 Eh
Sum of electronic and thermal Energies -1432.818480 Eh
Sum of electronic and thermal Enthalpies -1432.817536 Eh
Sum of electronic and thermal Free Energies -1432.890737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2170 1.2180 0.4794 2.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7486 -138.3475 -141.7951 -11.7116 -5.9203 4.6242

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