GENERAL INFO

Title: 000071312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 N 4
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: -1336.93087857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3070 2.7471 -0.0162 6.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5777 -131.7646 -131.4993 -10.8638 -3.9212 -0.5149

JOB |

Energies

Energy Value Units
SCF Done: -1336.93081615 Eh
Zero-point correction 0.328317 Eh
Thermal correction to Energy 0.348317 Eh
Thermal correction to Enthalpy 0.349262 Eh
Thermal correction to Gibbs Free Energy 0.274771 Eh
Sum of electronic and zero-point Energies -1336.602499 Eh
Sum of electronic and thermal Energies -1336.582499 Eh
Sum of electronic and thermal Enthalpies -1336.581555 Eh
Sum of electronic and thermal Free Energies -1336.656045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2927 -2.7575 0.3427 6.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9584 -131.7455 -131.1696 -8.9866 3.0680 -0.2311

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