GENERAL INFO

Title: 000256484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H35N
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: -684.454071055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2146 0.6391 0.3762 0.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7647 -113.8811 -113.4122 1.6783 1.1965 -2.3912

JOB |

Energies

Energy Value Units
SCF Done: -684.454016293 Eh
Zero-point correction 0.479613 Eh
Thermal correction to Energy 0.503311 Eh
Thermal correction to Enthalpy 0.504255 Eh
Thermal correction to Gibbs Free Energy 0.423917 Eh
Sum of electronic and zero-point Energies -683.974403 Eh
Sum of electronic and thermal Energies -683.950705 Eh
Sum of electronic and thermal Enthalpies -683.949761 Eh
Sum of electronic and thermal Free Energies -684.030100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1975 -0.6580 -0.3529 0.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8556 -113.9444 -113.2729 -1.8281 -1.1850 -2.3566

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