GENERAL INFO

Title: 000293545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClN2O
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: -1150.60781125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6449 1.6567 -0.4328 1.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8986 -108.0371 -106.0845 -6.4876 0.7244 -1.9341

JOB |

Energies

Energy Value Units
SCF Done: -1150.60778340 Eh
Zero-point correction 0.298471 Eh
Thermal correction to Energy 0.317634 Eh
Thermal correction to Enthalpy 0.318578 Eh
Thermal correction to Gibbs Free Energy 0.246312 Eh
Sum of electronic and zero-point Energies -1150.309312 Eh
Sum of electronic and thermal Energies -1150.290149 Eh
Sum of electronic and thermal Enthalpies -1150.289205 Eh
Sum of electronic and thermal Free Energies -1150.361471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6167 1.6846 0.3604 1.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5881 -107.8426 -106.2398 7.3128 1.0580 1.5667

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