GENERAL INFO

Title: 000231917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27N
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: -527.465302155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0311 -0.3590 0.9941 1.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9986 -86.8886 -84.7226 -2.8015 6.5665 2.1179

JOB |

Energies

Energy Value Units
SCF Done: -527.465293802 Eh
Zero-point correction 0.369587 Eh
Thermal correction to Energy 0.387773 Eh
Thermal correction to Enthalpy 0.388717 Eh
Thermal correction to Gibbs Free Energy 0.321175 Eh
Sum of electronic and zero-point Energies -527.095707 Eh
Sum of electronic and thermal Energies -527.077520 Eh
Sum of electronic and thermal Enthalpies -527.076576 Eh
Sum of electronic and thermal Free Energies -527.144119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0270 -0.3491 -0.9977 1.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9430 -86.8674 -84.8252 2.7286 6.5968 -2.1793

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