GENERAL INFO

Title: 000015762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 Cl 1 N 5 O 1
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: -1239.11510385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7694 -6.8050 0.4254 7.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9549 -121.8079 -116.0859 -6.7455 0.9204 -0.1792

JOB |

Energies

Energy Value Units
SCF Done: -1239.11507487 Eh
Zero-point correction 0.312914 Eh
Thermal correction to Energy 0.333812 Eh
Thermal correction to Enthalpy 0.334756 Eh
Thermal correction to Gibbs Free Energy 0.258842 Eh
Sum of electronic and zero-point Energies -1238.802161 Eh
Sum of electronic and thermal Energies -1238.781263 Eh
Sum of electronic and thermal Enthalpies -1238.780319 Eh
Sum of electronic and thermal Free Energies -1238.856232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3397 6.5498 0.3349 7.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6627 -119.0814 -116.1254 -6.8929 -0.5686 0.2594

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