GENERAL INFO

Title: 000220813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133124
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: -525.054985880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0667 0.6220 -0.2529 0.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6627 -82.5460 -83.9345 -0.7881 -0.3503 1.4037

JOB |

Energies

Energy Value Units
SCF Done: -525.054991364 Eh
Zero-point correction 0.325742 Eh
Thermal correction to Energy 0.341644 Eh
Thermal correction to Enthalpy 0.342588 Eh
Thermal correction to Gibbs Free Energy 0.279682 Eh
Sum of electronic and zero-point Energies -524.729249 Eh
Sum of electronic and thermal Energies -524.713348 Eh
Sum of electronic and thermal Enthalpies -524.712404 Eh
Sum of electronic and thermal Free Energies -524.775310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0497 0.5844 -0.3334 0.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6877 -84.7217 -81.6128 0.3919 -0.9257 -0.4324

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