GENERAL INFO

Title: 000058366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1
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: -679.696056083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5460 -0.3202 1.1199 1.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2586 -107.4074 -104.4446 3.8819 -4.4720 6.5288

JOB |

Energies

Energy Value Units
SCF Done: -679.696054018 Eh
Zero-point correction 0.393481 Eh
Thermal correction to Energy 0.413317 Eh
Thermal correction to Enthalpy 0.414261 Eh
Thermal correction to Gibbs Free Energy 0.343206 Eh
Sum of electronic and zero-point Energies -679.302573 Eh
Sum of electronic and thermal Energies -679.282737 Eh
Sum of electronic and thermal Enthalpies -679.281793 Eh
Sum of electronic and thermal Free Energies -679.352848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5368 -0.3193 1.1247 1.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3877 -107.3471 -104.5273 3.8380 -4.7309 6.4698

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