GENERAL INFO

Title: 000253068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N
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: -523.821973047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4465 0.7583 0.0969 0.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1957 -82.6420 -80.9268 -1.2531 -1.1450 0.2246

JOB |

Energies

Energy Value Units
SCF Done: -523.821919288 Eh
Zero-point correction 0.302487 Eh
Thermal correction to Energy 0.316741 Eh
Thermal correction to Enthalpy 0.317686 Eh
Thermal correction to Gibbs Free Energy 0.263440 Eh
Sum of electronic and zero-point Energies -523.519433 Eh
Sum of electronic and thermal Energies -523.505178 Eh
Sum of electronic and thermal Enthalpies -523.504234 Eh
Sum of electronic and thermal Free Energies -523.558479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4401 0.7632 -0.0846 0.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0745 -82.3630 -81.1858 -1.4268 -0.7658 0.4876

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