GENERAL INFO

Title: 000118285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -620.804744535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 -0.2379 1.5097 1.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2481 -94.2329 -101.1024 -0.5682 -0.3740 -0.7011

JOB |

Energies

Energy Value Units
SCF Done: -620.804738135 Eh
Zero-point correction 0.391279 Eh
Thermal correction to Energy 0.410125 Eh
Thermal correction to Enthalpy 0.411069 Eh
Thermal correction to Gibbs Free Energy 0.345225 Eh
Sum of electronic and zero-point Energies -620.413460 Eh
Sum of electronic and thermal Energies -620.394613 Eh
Sum of electronic and thermal Enthalpies -620.393669 Eh
Sum of electronic and thermal Free Energies -620.459513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0338 -0.2616 1.5061 1.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2130 -94.2348 -101.1890 -0.5231 -0.4471 -0.6480

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