GENERAL INFO

Title: 000116209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 N 4
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: -847.938846599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7340 -4.3818 3.9328 6.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3282 -122.2596 -129.0276 -2.8308 -21.4304 2.2245

JOB |

Energies

Energy Value Units
SCF Done: -847.938818645 Eh
Zero-point correction 0.485505 Eh
Thermal correction to Energy 0.512074 Eh
Thermal correction to Enthalpy 0.513018 Eh
Thermal correction to Gibbs Free Energy 0.420688 Eh
Sum of electronic and zero-point Energies -847.453314 Eh
Sum of electronic and thermal Energies -847.426745 Eh
Sum of electronic and thermal Enthalpies -847.425800 Eh
Sum of electronic and thermal Free Energies -847.518130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7281 5.3807 2.3954 6.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5550 -129.5245 -121.7611 -18.1833 11.2017 0.8134

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