GENERAL INFO

Title: 000058403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -746.228458743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2154 -2.8100 2.8954 4.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9604 -81.3625 -109.8676 8.6516 0.7239 -9.9578

JOB |

Energies

Energy Value Units
SCF Done: -746.228510140 Eh
Zero-point correction 0.390481 Eh
Thermal correction to Energy 0.412438 Eh
Thermal correction to Enthalpy 0.413383 Eh
Thermal correction to Gibbs Free Energy 0.336824 Eh
Sum of electronic and zero-point Energies -745.838030 Eh
Sum of electronic and thermal Energies -745.816072 Eh
Sum of electronic and thermal Enthalpies -745.815128 Eh
Sum of electronic and thermal Free Energies -745.891686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4818 2.6532 -2.8266 4.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3993 -82.5465 -110.5736 -10.7525 -0.3368 -9.3735

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