GENERAL INFO

Title: 000210757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2
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: -657.618495910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3291 -0.6040 -0.0754 0.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4390 -105.5391 -97.0458 2.0142 -1.2605 1.9185

JOB |

Energies

Energy Value Units
SCF Done: -657.618329103 Eh
Zero-point correction 0.378395 Eh
Thermal correction to Energy 0.395113 Eh
Thermal correction to Enthalpy 0.396057 Eh
Thermal correction to Gibbs Free Energy 0.334149 Eh
Sum of electronic and zero-point Energies -657.239934 Eh
Sum of electronic and thermal Energies -657.223216 Eh
Sum of electronic and thermal Enthalpies -657.222272 Eh
Sum of electronic and thermal Free Energies -657.284180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4176 0.5446 -0.0807 0.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0058 -105.9939 -97.0518 0.7955 0.9555 -2.0743

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