GENERAL INFO

Title: 000222523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N
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: -522.685298381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3404 0.4857 -0.0128 0.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1526 -76.6983 -82.3724 1.8638 0.1536 1.0304

JOB |

Energies

Energy Value Units
SCF Done: -522.685292058 Eh
Zero-point correction 0.279274 Eh
Thermal correction to Energy 0.293554 Eh
Thermal correction to Enthalpy 0.294498 Eh
Thermal correction to Gibbs Free Energy 0.238082 Eh
Sum of electronic and zero-point Energies -522.406019 Eh
Sum of electronic and thermal Energies -522.391738 Eh
Sum of electronic and thermal Enthalpies -522.390794 Eh
Sum of electronic and thermal Free Energies -522.447210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3794 0.4147 0.1891 0.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9653 -76.9511 -82.2867 -1.5134 -1.2681 0.7903

Report data Creative Commons License
This HTML file Creative Commons License