GENERAL INFO

Title: 000143726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -739.709418119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 1.4705 1.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2444 -116.5693 -118.7087 -0.9943 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -739.709422667 Eh
Zero-point correction 0.494974 Eh
Thermal correction to Energy 0.520310 Eh
Thermal correction to Enthalpy 0.521254 Eh
Thermal correction to Gibbs Free Energy 0.435865 Eh
Sum of electronic and zero-point Energies -739.214449 Eh
Sum of electronic and thermal Energies -739.189113 Eh
Sum of electronic and thermal Enthalpies -739.188169 Eh
Sum of electronic and thermal Free Energies -739.273558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4705 -0.0001 1.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2568 -118.6929 -116.5568 0.0000 -0.9900 -0.0001

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