GENERAL INFO

Title: 000224609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29N5
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: -861.575767606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0527 -3.0388 -0.9666 5.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3470 -118.8927 -123.2182 -3.1211 -3.0783 0.7372

JOB |

Energies

Energy Value Units
SCF Done: -861.575715592 Eh
Zero-point correction 0.429180 Eh
Thermal correction to Energy 0.451191 Eh
Thermal correction to Enthalpy 0.452135 Eh
Thermal correction to Gibbs Free Energy 0.376631 Eh
Sum of electronic and zero-point Energies -861.146535 Eh
Sum of electronic and thermal Energies -861.124525 Eh
Sum of electronic and thermal Enthalpies -861.123581 Eh
Sum of electronic and thermal Free Energies -861.199085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0562 3.1800 -0.1249 5.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0427 -118.8824 -123.0768 -4.5206 1.3470 -0.3394

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