GENERAL INFO

Title: 000210744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34N2
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: -928.813241862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4157 0.3311 0.0168 0.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2597 -141.6035 -135.7410 -2.3377 0.2675 -0.7590

JOB |

Energies

Energy Value Units
SCF Done: -928.813239864 Eh
Zero-point correction 0.507699 Eh
Thermal correction to Energy 0.531185 Eh
Thermal correction to Enthalpy 0.532129 Eh
Thermal correction to Gibbs Free Energy 0.455118 Eh
Sum of electronic and zero-point Energies -928.305540 Eh
Sum of electronic and thermal Energies -928.282055 Eh
Sum of electronic and thermal Enthalpies -928.281111 Eh
Sum of electronic and thermal Free Energies -928.358122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4431 0.2915 -0.0285 0.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9197 -142.0356 -135.8009 2.5752 0.2892 0.9365

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