GENERAL INFO

Title: 000045000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 N 6
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: -958.513091240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3012 0.5940 0.7818 1.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8712 -130.6606 -136.5902 8.6874 -25.9556 4.6389

JOB |

Energies

Energy Value Units
SCF Done: -958.513087403 Eh
Zero-point correction 0.518335 Eh
Thermal correction to Energy 0.546471 Eh
Thermal correction to Enthalpy 0.547415 Eh
Thermal correction to Gibbs Free Energy 0.454095 Eh
Sum of electronic and zero-point Energies -957.994752 Eh
Sum of electronic and thermal Energies -957.966616 Eh
Sum of electronic and thermal Enthalpies -957.965672 Eh
Sum of electronic and thermal Free Energies -958.058993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2999 -0.5900 -0.7853 1.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8371 -130.7126 -136.5951 -8.9040 25.8104 4.6446

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