GENERAL INFO

Title: 000221531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132769
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: -684.475520791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0668 0.3205 -0.5260 1.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7809 -110.5380 -113.4591 0.9125 -2.3321 0.3378

JOB |

Energies

Energy Value Units
SCF Done: -684.475411631 Eh
Zero-point correction 0.479489 Eh
Thermal correction to Energy 0.502494 Eh
Thermal correction to Enthalpy 0.503438 Eh
Thermal correction to Gibbs Free Energy 0.423561 Eh
Sum of electronic and zero-point Energies -683.995923 Eh
Sum of electronic and thermal Energies -683.972918 Eh
Sum of electronic and thermal Enthalpies -683.971974 Eh
Sum of electronic and thermal Free Energies -684.051851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0910 0.3852 -0.4234 1.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0064 -110.6281 -113.1106 1.1781 -2.1773 0.6242

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