GENERAL INFO

Title: 000075673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47918
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: -822.382066056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7278 1.4824 -0.8433 1.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1712 -110.2818 -106.2868 -10.6204 4.8686 1.8763

JOB |

Energies

Energy Value Units
SCF Done: -822.382098893 Eh
Zero-point correction 0.403454 Eh
Thermal correction to Energy 0.425732 Eh
Thermal correction to Enthalpy 0.426676 Eh
Thermal correction to Gibbs Free Energy 0.347115 Eh
Sum of electronic and zero-point Energies -821.978645 Eh
Sum of electronic and thermal Energies -821.956367 Eh
Sum of electronic and thermal Enthalpies -821.955423 Eh
Sum of electronic and thermal Free Energies -822.034983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7211 -1.6189 0.5458 1.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8159 -111.0350 -105.5612 11.8480 -2.4560 0.6188

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