GENERAL INFO

Title: 000287345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N
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: -561.897335595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3019 4.3256 -0.9056 4.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9072 -98.0441 -87.6446 1.5277 -1.0503 4.6934

JOB |

Energies

Energy Value Units
SCF Done: -561.897292156 Eh
Zero-point correction 0.304982 Eh
Thermal correction to Energy 0.322862 Eh
Thermal correction to Enthalpy 0.323806 Eh
Thermal correction to Gibbs Free Energy 0.257519 Eh
Sum of electronic and zero-point Energies -561.592310 Eh
Sum of electronic and thermal Energies -561.574430 Eh
Sum of electronic and thermal Enthalpies -561.573486 Eh
Sum of electronic and thermal Free Energies -561.639773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1819 4.3899 0.5616 4.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0670 -99.6388 -86.7530 -2.2824 -1.3556 -3.2766

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