GENERAL INFO

Title: 000076069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1145.03948261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 0.0017 -0.0203 0.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3349 -151.2255 -158.3619 0.0177 0.0048 -0.0464

JOB |

Energies

Energy Value Units
SCF Done: -1145.03944780 Eh
Zero-point correction 0.471929 Eh
Thermal correction to Energy 0.503059 Eh
Thermal correction to Enthalpy 0.504003 Eh
Thermal correction to Gibbs Free Energy 0.403145 Eh
Sum of electronic and zero-point Energies -1144.567519 Eh
Sum of electronic and thermal Energies -1144.536389 Eh
Sum of electronic and thermal Enthalpies -1144.535445 Eh
Sum of electronic and thermal Free Energies -1144.636303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 0.0046 0.0211 0.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2588 -151.3027 -158.3619 -0.0536 0.0385 -0.0120

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