GENERAL INFO

Title: 000207511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -930.511125045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5807 -0.2671 0.9517 2.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6655 -115.7640 -120.7585 -0.3131 -0.1221 8.1738

JOB |

Energies

Energy Value Units
SCF Done: -930.511171792 Eh
Zero-point correction 0.396054 Eh
Thermal correction to Energy 0.416131 Eh
Thermal correction to Enthalpy 0.417075 Eh
Thermal correction to Gibbs Free Energy 0.346128 Eh
Sum of electronic and zero-point Energies -930.115118 Eh
Sum of electronic and thermal Energies -930.095041 Eh
Sum of electronic and thermal Enthalpies -930.094097 Eh
Sum of electronic and thermal Free Energies -930.165044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5400 0.5030 -0.9653 2.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4381 -109.9306 -126.8162 0.0776 0.7629 -2.4892

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