GENERAL INFO

Title: 000224612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20ClN3
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: -1244.86803343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6890 0.8762 1.1108 6.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6022 -122.7705 -127.1473 -1.9965 1.4830 0.9550

JOB |

Energies

Energy Value Units
SCF Done: -1244.86799489 Eh
Zero-point correction 0.331177 Eh
Thermal correction to Energy 0.349574 Eh
Thermal correction to Enthalpy 0.350518 Eh
Thermal correction to Gibbs Free Energy 0.283562 Eh
Sum of electronic and zero-point Energies -1244.536818 Eh
Sum of electronic and thermal Energies -1244.518421 Eh
Sum of electronic and thermal Enthalpies -1244.517477 Eh
Sum of electronic and thermal Free Energies -1244.584433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6185 -1.3428 1.0725 6.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1998 -123.1456 -127.0732 0.7647 -1.1705 -0.7034

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