GENERAL INFO

Title: 000057195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 35 N 3
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -717.176631226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1309 6.6181 -0.6865 6.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
53.7070 -76.1030 -89.2527 -2.6844 -8.3224 -2.0459

JOB |

Energies

Energy Value Units
SCF Done: -717.176591462 Eh
Zero-point correction 0.486299 Eh
Thermal correction to Energy 0.509355 Eh
Thermal correction to Enthalpy 0.510299 Eh
Thermal correction to Gibbs Free Energy 0.430986 Eh
Sum of electronic and zero-point Energies -716.690292 Eh
Sum of electronic and thermal Energies -716.667236 Eh
Sum of electronic and thermal Enthalpies -716.666292 Eh
Sum of electronic and thermal Free Energies -716.745605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -6.3312 0.6308 6.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
54.2334 -76.4433 -89.8337 0.3512 -0.6701 -1.8739

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