GENERAL INFO

Title: 000026484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -777.255891432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9878 0.9716 -0.0008 17.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
34.2785 -97.7645 -101.3113 4.7499 -0.9952 0.0214

JOB |

Energies

Energy Value Units
SCF Done: -777.255627124 Eh
Zero-point correction 0.511771 Eh
Thermal correction to Energy 0.533045 Eh
Thermal correction to Enthalpy 0.533990 Eh
Thermal correction to Gibbs Free Energy 0.464515 Eh
Sum of electronic and zero-point Energies -776.743856 Eh
Sum of electronic and thermal Energies -776.722582 Eh
Sum of electronic and thermal Enthalpies -776.721638 Eh
Sum of electronic and thermal Free Energies -776.791112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1436 -0.8964 0.4153 16.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
31.3807 -98.1534 -100.9390 4.8113 -0.3608 -1.0846

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