GENERAL INFO

Title: 000014714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 N 3
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: -1020.94068041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2214 -1.2805 -3.0686 3.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0785 -146.1306 -161.8661 -1.2156 -0.6638 0.7615

JOB |

Energies

Energy Value Units
SCF Done: -1020.94061770 Eh
Zero-point correction 0.508611 Eh
Thermal correction to Energy 0.533431 Eh
Thermal correction to Enthalpy 0.534375 Eh
Thermal correction to Gibbs Free Energy 0.450271 Eh
Sum of electronic and zero-point Energies -1020.432007 Eh
Sum of electronic and thermal Energies -1020.407187 Eh
Sum of electronic and thermal Enthalpies -1020.406243 Eh
Sum of electronic and thermal Free Energies -1020.490346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2854 1.5661 -2.9275 3.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0364 -145.8194 -162.1850 -1.2628 0.2250 0.5468

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