GENERAL INFO

Title: 000033413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21859
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: -822.375813091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4434 -1.9372 0.4153 2.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8297 -112.0895 -117.0323 -4.6417 -3.8589 4.1311

JOB |

Energies

Energy Value Units
SCF Done: -822.375808851 Eh
Zero-point correction 0.401925 Eh
Thermal correction to Energy 0.424608 Eh
Thermal correction to Enthalpy 0.425553 Eh
Thermal correction to Gibbs Free Energy 0.346294 Eh
Sum of electronic and zero-point Energies -821.973884 Eh
Sum of electronic and thermal Energies -821.951201 Eh
Sum of electronic and thermal Enthalpies -821.950256 Eh
Sum of electronic and thermal Free Energies -822.029515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3671 0.4504 0.4468 2.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6946 -105.3895 -118.1469 -1.7361 -0.1259 -4.3720

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