GENERAL INFO

Title: 000180327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Cl 1 N 5 O 2
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: -1313.10285938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2083 -4.4729 2.2859 6.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1648 -113.3825 -123.7566 18.0126 5.6960 7.9804

JOB |

Energies

Energy Value Units
SCF Done: -1313.10282356 Eh
Zero-point correction 0.295923 Eh
Thermal correction to Energy 0.316848 Eh
Thermal correction to Enthalpy 0.317792 Eh
Thermal correction to Gibbs Free Energy 0.240153 Eh
Sum of electronic and zero-point Energies -1312.806901 Eh
Sum of electronic and thermal Energies -1312.785975 Eh
Sum of electronic and thermal Enthalpies -1312.785031 Eh
Sum of electronic and thermal Free Energies -1312.862670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9100 3.0439 -3.0923 6.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9147 -104.9135 -125.5598 -12.4083 -2.5420 5.2620

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