GENERAL INFO

Title: 000190397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -1242.49308845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3421 4.5531 -0.0148 6.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1859 -120.8267 -123.3940 25.4732 -0.1050 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1242.49314507 Eh
Zero-point correction 0.365447 Eh
Thermal correction to Energy 0.387860 Eh
Thermal correction to Enthalpy 0.388804 Eh
Thermal correction to Gibbs Free Energy 0.309334 Eh
Sum of electronic and zero-point Energies -1242.127698 Eh
Sum of electronic and thermal Energies -1242.105285 Eh
Sum of electronic and thermal Enthalpies -1242.104341 Eh
Sum of electronic and thermal Free Energies -1242.183811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4583 4.4387 -0.0018 6.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6876 -118.6560 -123.3942 24.1554 -0.0275 -0.0172

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