GENERAL INFO

Title: 000152991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -680.077405783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.5572 0.1464 0.0892 21.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
32.7620 -95.4432 -97.7194 -4.7536 -6.1569 -5.6608

JOB |

Energies

Energy Value Units
SCF Done: -680.077419755 Eh
Zero-point correction 0.407410 Eh
Thermal correction to Energy 0.427273 Eh
Thermal correction to Enthalpy 0.428218 Eh
Thermal correction to Gibbs Free Energy 0.355451 Eh
Sum of electronic and zero-point Energies -679.670010 Eh
Sum of electronic and thermal Energies -679.650146 Eh
Sum of electronic and thermal Enthalpies -679.649202 Eh
Sum of electronic and thermal Free Energies -679.721969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0906 -0.0434 -0.0554 23.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
46.9872 -95.5293 -97.6100 5.3420 6.2557 -5.6676

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