GENERAL INFO

Title: 000183319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 5
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: -1276.96366487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4400 -4.2329 1.9540 5.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6896 -125.2883 -121.6921 20.3252 -6.0432 1.6489

JOB |

Energies

Energy Value Units
SCF Done: -1276.96373230 Eh
Zero-point correction 0.305994 Eh
Thermal correction to Energy 0.325695 Eh
Thermal correction to Enthalpy 0.326640 Eh
Thermal correction to Gibbs Free Energy 0.254301 Eh
Sum of electronic and zero-point Energies -1276.657738 Eh
Sum of electronic and thermal Energies -1276.638037 Eh
Sum of electronic and thermal Enthalpies -1276.637093 Eh
Sum of electronic and thermal Free Energies -1276.709432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5411 5.1927 -0.3782 5.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0548 -131.5788 -121.4171 17.5574 -4.5634 2.5637

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