GENERAL INFO

Title: 000221556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2
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: -541.002183973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0967 1.1237 0.0157 1.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7145 -82.3485 -82.9107 0.6092 2.3133 -0.6706

JOB |

Energies

Energy Value Units
SCF Done: -541.002132760 Eh
Zero-point correction 0.309606 Eh
Thermal correction to Energy 0.326913 Eh
Thermal correction to Enthalpy 0.327858 Eh
Thermal correction to Gibbs Free Energy 0.262741 Eh
Sum of electronic and zero-point Energies -540.692526 Eh
Sum of electronic and thermal Energies -540.675219 Eh
Sum of electronic and thermal Enthalpies -540.674275 Eh
Sum of electronic and thermal Free Energies -540.739391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0961 -1.1195 -0.1001 1.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5965 -82.3324 -82.8747 0.8361 -1.9101 0.7783

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