GENERAL INFO

Title: 000231579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32N2
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: -737.356258609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6639 -0.7848 -1.4041 1.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1723 -113.9843 -114.3016 -5.3848 -4.3447 -3.5463

JOB |

Energies

Energy Value Units
SCF Done: -737.356185591 Eh
Zero-point correction 0.457645 Eh
Thermal correction to Energy 0.478163 Eh
Thermal correction to Enthalpy 0.479107 Eh
Thermal correction to Gibbs Free Energy 0.405428 Eh
Sum of electronic and zero-point Energies -736.898540 Eh
Sum of electronic and thermal Energies -736.878022 Eh
Sum of electronic and thermal Enthalpies -736.877078 Eh
Sum of electronic and thermal Free Energies -736.950757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6717 -0.5967 1.4902 1.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4945 -112.9366 -115.2395 4.7072 -5.2396 3.3164

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