GENERAL INFO

Title: 000064328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2
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: -734.968328799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3893 -0.0505 0.1292 0.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0561 -108.6856 -114.4669 0.3620 -2.3107 0.2625

JOB |

Energies

Energy Value Units
SCF Done: -734.968334838 Eh
Zero-point correction 0.417352 Eh
Thermal correction to Energy 0.433516 Eh
Thermal correction to Enthalpy 0.434460 Eh
Thermal correction to Gibbs Free Energy 0.374301 Eh
Sum of electronic and zero-point Energies -734.550983 Eh
Sum of electronic and thermal Energies -734.534819 Eh
Sum of electronic and thermal Enthalpies -734.533874 Eh
Sum of electronic and thermal Free Energies -734.594034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3878 0.0525 -0.1330 0.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9332 -108.7027 -114.5031 -0.4185 2.2029 0.4386

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