GENERAL INFO

Title: 000006091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3876
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: -732.587126634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5402 -1.6729 0.1820 1.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8372 -102.1631 -112.7204 9.2203 -3.5859 -6.3428

JOB |

Energies

Energy Value Units
SCF Done: -732.587125908 Eh
Zero-point correction 0.366153 Eh
Thermal correction to Energy 0.385222 Eh
Thermal correction to Enthalpy 0.386166 Eh
Thermal correction to Gibbs Free Energy 0.316254 Eh
Sum of electronic and zero-point Energies -732.220973 Eh
Sum of electronic and thermal Energies -732.201904 Eh
Sum of electronic and thermal Enthalpies -732.200960 Eh
Sum of electronic and thermal Free Energies -732.270872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5090 -1.6850 0.1573 1.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7598 -101.6707 -112.9961 9.9074 -3.0214 -6.0628

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