GENERAL INFO

Title: 000249182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2
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: -658.818971109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1639 0.1047 -0.0188 0.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2056 -100.9655 -101.7072 5.1057 -2.2679 -1.9899

JOB |

Energies

Energy Value Units
SCF Done: -658.818778860 Eh
Zero-point correction 0.393678 Eh
Thermal correction to Energy 0.414178 Eh
Thermal correction to Enthalpy 0.415122 Eh
Thermal correction to Gibbs Free Energy 0.340444 Eh
Sum of electronic and zero-point Energies -658.425101 Eh
Sum of electronic and thermal Energies -658.404601 Eh
Sum of electronic and thermal Enthalpies -658.403657 Eh
Sum of electronic and thermal Free Energies -658.478335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1631 -0.1073 0.0044 0.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2710 -100.4229 -102.2050 -5.4148 1.5345 -1.8104

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