GENERAL INFO

Title: 000052579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -736.782413032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1927 -2.1804 -0.8341 11.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.8633 -84.2859 -90.6275 6.0595 -2.3347 -0.3134

JOB |

Energies

Energy Value Units
SCF Done: -736.782340389 Eh
Zero-point correction 0.461961 Eh
Thermal correction to Energy 0.482070 Eh
Thermal correction to Enthalpy 0.483015 Eh
Thermal correction to Gibbs Free Energy 0.413564 Eh
Sum of electronic and zero-point Energies -736.320380 Eh
Sum of electronic and thermal Energies -736.300270 Eh
Sum of electronic and thermal Enthalpies -736.299326 Eh
Sum of electronic and thermal Free Energies -736.368776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7353 -2.1182 -0.9730 10.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7823 -84.5242 -90.6459 5.5678 -1.4538 0.0487

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