GENERAL INFO

Title: 000201959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 7
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: -1044.68776704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6368 0.5105 0.0634 3.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5705 -124.7744 -143.6526 9.5773 8.7641 -1.2369

JOB |

Energies

Energy Value Units
SCF Done: -1044.68776594 Eh
Zero-point correction 0.412109 Eh
Thermal correction to Energy 0.434575 Eh
Thermal correction to Enthalpy 0.435519 Eh
Thermal correction to Gibbs Free Energy 0.356636 Eh
Sum of electronic and zero-point Energies -1044.275657 Eh
Sum of electronic and thermal Energies -1044.253191 Eh
Sum of electronic and thermal Enthalpies -1044.252247 Eh
Sum of electronic and thermal Free Energies -1044.331130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6362 0.5169 0.0482 3.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2255 -124.7889 -143.6397 9.6462 8.6931 -1.5287

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