GENERAL INFO

Title: 000006481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -732.547354153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8180 1.7673 -3.4983 4.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6703 -109.1986 -112.1893 -0.5813 2.5706 8.5344

JOB |

Energies

Energy Value Units
SCF Done: -732.547209580 Eh
Zero-point correction 0.361984 Eh
Thermal correction to Energy 0.382141 Eh
Thermal correction to Enthalpy 0.383085 Eh
Thermal correction to Gibbs Free Energy 0.314185 Eh
Sum of electronic and zero-point Energies -732.185226 Eh
Sum of electronic and thermal Energies -732.165069 Eh
Sum of electronic and thermal Enthalpies -732.164124 Eh
Sum of electronic and thermal Free Energies -732.233025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4020 -1.5206 3.6818 4.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2890 -107.4655 -114.3233 -0.4676 -0.5617 8.1710

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