GENERAL INFO

Title: 000033819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 5
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: -822.375023529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6915 -2.5799 -0.6265 2.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0984 -114.0795 -115.8494 6.1719 5.9957 2.3371

JOB |

Energies

Energy Value Units
SCF Done: -822.374997279 Eh
Zero-point correction 0.401628 Eh
Thermal correction to Energy 0.423767 Eh
Thermal correction to Enthalpy 0.424711 Eh
Thermal correction to Gibbs Free Energy 0.347019 Eh
Sum of electronic and zero-point Energies -821.973369 Eh
Sum of electronic and thermal Energies -821.951230 Eh
Sum of electronic and thermal Enthalpies -821.950286 Eh
Sum of electronic and thermal Free Energies -822.027979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6916 -2.6387 -0.2900 2.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2026 -113.8303 -116.4644 7.2435 5.1325 2.0303

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