GENERAL INFO

Title: 000218630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129399
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: -561.941263069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9280 0.3741 0.7451 1.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5585 -83.3558 -90.2663 0.4043 -0.9179 -3.2749

JOB |

Energies

Energy Value Units
SCF Done: -561.941187068 Eh
Zero-point correction 0.308400 Eh
Thermal correction to Energy 0.324160 Eh
Thermal correction to Enthalpy 0.325104 Eh
Thermal correction to Gibbs Free Energy 0.264809 Eh
Sum of electronic and zero-point Energies -561.632787 Eh
Sum of electronic and thermal Energies -561.617027 Eh
Sum of electronic and thermal Enthalpies -561.616083 Eh
Sum of electronic and thermal Free Energies -561.676378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8347 -0.9230 -0.0947 1.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7987 -91.4505 -82.3415 -0.1792 0.6934 -1.5356

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