GENERAL INFO

Title: 000046884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -601.569175054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3790 -0.2492 0.1832 8.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4013 -75.4044 -84.8568 0.4270 3.7909 -1.1832

JOB |

Energies

Energy Value Units
SCF Done: -601.569170822 Eh
Zero-point correction 0.352778 Eh
Thermal correction to Energy 0.369440 Eh
Thermal correction to Enthalpy 0.370384 Eh
Thermal correction to Gibbs Free Energy 0.307458 Eh
Sum of electronic and zero-point Energies -601.216393 Eh
Sum of electronic and thermal Energies -601.199731 Eh
Sum of electronic and thermal Enthalpies -601.198787 Eh
Sum of electronic and thermal Free Energies -601.261713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2608 0.2219 0.3369 7.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8154 -75.4452 -85.0283 0.3651 -2.9413 1.3315

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