GENERAL INFO

Title: 000258865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N
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: -524.999980020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4614 0.2579 0.6881 0.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6536 -80.9427 -82.8971 4.6998 4.7382 0.1984

JOB |

Energies

Energy Value Units
SCF Done: -524.999930757 Eh
Zero-point correction 0.322247 Eh
Thermal correction to Energy 0.338895 Eh
Thermal correction to Enthalpy 0.339839 Eh
Thermal correction to Gibbs Free Energy 0.276225 Eh
Sum of electronic and zero-point Energies -524.677684 Eh
Sum of electronic and thermal Energies -524.661035 Eh
Sum of electronic and thermal Enthalpies -524.660091 Eh
Sum of electronic and thermal Free Energies -524.723706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4571 -0.1022 -0.7301 0.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2485 -81.5995 -82.6253 -3.1816 -5.8024 0.2288

Report data Creative Commons License
This HTML file Creative Commons License