GENERAL INFO

Title: 000152429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -488.599802260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0938 0.2547 0.2387 5.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0086 -66.1953 -68.1752 0.9926 -0.1164 -0.0991

JOB |

Energies

Energy Value Units
SCF Done: -488.599745695 Eh
Zero-point correction 0.356459 Eh
Thermal correction to Energy 0.372849 Eh
Thermal correction to Enthalpy 0.373794 Eh
Thermal correction to Gibbs Free Energy 0.312225 Eh
Sum of electronic and zero-point Energies -488.243287 Eh
Sum of electronic and thermal Energies -488.226896 Eh
Sum of electronic and thermal Enthalpies -488.225952 Eh
Sum of electronic and thermal Free Energies -488.287521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0759 0.3504 0.0447 5.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0157 -66.2734 -68.1279 0.7744 0.2241 -0.3035

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