GENERAL INFO

Title: 000266226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20ClN3O2
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: -1357.16039701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2584 2.8866 4.4006 5.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4382 -137.2461 -131.6534 14.0878 11.3571 -7.9357

JOB |

Energies

Energy Value Units
SCF Done: -1357.16041815 Eh
Zero-point correction 0.335064 Eh
Thermal correction to Energy 0.354679 Eh
Thermal correction to Enthalpy 0.355623 Eh
Thermal correction to Gibbs Free Energy 0.284735 Eh
Sum of electronic and zero-point Energies -1356.825354 Eh
Sum of electronic and thermal Energies -1356.805739 Eh
Sum of electronic and thermal Enthalpies -1356.804795 Eh
Sum of electronic and thermal Free Energies -1356.875683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3180 5.0889 -1.2835 5.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8307 -143.9041 -126.0560 -20.8673 -0.0254 -3.0039

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