GENERAL INFO

Title: 000227750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30ClN7
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: -1431.51489601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 -5.7947 0.0441 5.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9155 -177.7547 -147.9510 0.0522 0.9575 0.2722

JOB |

Energies

Energy Value Units
SCF Done: -1431.51492230 Eh
Zero-point correction 0.453322 Eh
Thermal correction to Energy 0.480748 Eh
Thermal correction to Enthalpy 0.481692 Eh
Thermal correction to Gibbs Free Energy 0.389920 Eh
Sum of electronic and zero-point Energies -1431.061601 Eh
Sum of electronic and thermal Energies -1431.034174 Eh
Sum of electronic and thermal Enthalpies -1431.033230 Eh
Sum of electronic and thermal Free Energies -1431.125003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7873 0.2984 0.0010 5.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9906 -130.0148 -147.9740 -2.3924 0.0296 -0.6843

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