GENERAL INFO

Title: 000282138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191517
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: -657.607622815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0035 0.1816 0.1722 1.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6242 -99.6059 -97.5324 -0.6461 0.2185 0.0281

JOB |

Energies

Energy Value Units
SCF Done: -657.607653572 Eh
Zero-point correction 0.382562 Eh
Thermal correction to Energy 0.397723 Eh
Thermal correction to Enthalpy 0.398667 Eh
Thermal correction to Gibbs Free Energy 0.342943 Eh
Sum of electronic and zero-point Energies -657.225091 Eh
Sum of electronic and thermal Energies -657.209931 Eh
Sum of electronic and thermal Enthalpies -657.208987 Eh
Sum of electronic and thermal Free Energies -657.264710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0009 0.1733 -0.1934 1.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6463 -99.6078 -97.5404 0.6723 0.2851 -0.0068

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