GENERAL INFO

Title: 000034928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -1320.99699923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8052 0.0229 -1.9264 6.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1602 -118.8957 -138.8544 -0.2504 5.7564 -0.0397

JOB |

Energies

Energy Value Units
SCF Done: -1320.99701633 Eh
Zero-point correction 0.421999 Eh
Thermal correction to Energy 0.446763 Eh
Thermal correction to Enthalpy 0.447707 Eh
Thermal correction to Gibbs Free Energy 0.363986 Eh
Sum of electronic and zero-point Energies -1320.575017 Eh
Sum of electronic and thermal Energies -1320.550254 Eh
Sum of electronic and thermal Enthalpies -1320.549310 Eh
Sum of electronic and thermal Free Energies -1320.633030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8390 0.0288 -1.8214 6.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1322 -118.8954 -138.4584 -0.2051 4.6782 0.0449

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