GENERAL INFO

Title: 000133084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1067.85822668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0858 0.9263 -1.2556 3.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5886 -143.9354 -144.0137 13.9132 -6.1986 1.5097

JOB |

Energies

Energy Value Units
SCF Done: -1067.85820972 Eh
Zero-point correction 0.448620 Eh
Thermal correction to Energy 0.473015 Eh
Thermal correction to Enthalpy 0.473959 Eh
Thermal correction to Gibbs Free Energy 0.393721 Eh
Sum of electronic and zero-point Energies -1067.409589 Eh
Sum of electronic and thermal Energies -1067.385195 Eh
Sum of electronic and thermal Enthalpies -1067.384251 Eh
Sum of electronic and thermal Free Energies -1067.464489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0377 3.3866 0.6999 3.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2309 -156.6077 -142.1919 11.1109 -1.9153 -3.7045

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