GENERAL INFO

Title: 000211253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H36N4
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: -849.056045592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.7941 -0.0012 0.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4824 -122.2172 -133.1709 0.0045 -4.4026 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -849.056047565 Eh
Zero-point correction 0.509200 Eh
Thermal correction to Energy 0.534120 Eh
Thermal correction to Enthalpy 0.535064 Eh
Thermal correction to Gibbs Free Energy 0.451861 Eh
Sum of electronic and zero-point Energies -848.546848 Eh
Sum of electronic and thermal Energies -848.521928 Eh
Sum of electronic and thermal Enthalpies -848.520984 Eh
Sum of electronic and thermal Free Energies -848.604187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.7940 0.0004 0.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3879 -122.1981 -133.2648 -0.0006 4.2643 -0.0030

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