GENERAL INFO

Title: 000033423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 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: -861.624070562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3022 -1.6829 -0.6224 1.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9811 -119.7199 -123.7257 1.8552 -2.8887 2.9447

JOB |

Energies

Energy Value Units
SCF Done: -861.623982743 Eh
Zero-point correction 0.429496 Eh
Thermal correction to Energy 0.452138 Eh
Thermal correction to Enthalpy 0.453083 Eh
Thermal correction to Gibbs Free Energy 0.374306 Eh
Sum of electronic and zero-point Energies -861.194487 Eh
Sum of electronic and thermal Energies -861.171844 Eh
Sum of electronic and thermal Enthalpies -861.170900 Eh
Sum of electronic and thermal Free Energies -861.249677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5265 -1.6626 -0.5199 1.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6627 -119.6643 -124.4088 -0.2642 -2.2431 2.7416

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