GENERAL INFO

Title: 000282166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191476
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: -523.842356639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8745 0.3488 0.5004 1.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4066 -79.4650 -81.5965 -0.7854 0.1685 -0.9240

JOB |

Energies

Energy Value Units
SCF Done: -523.842384800 Eh
Zero-point correction 0.300706 Eh
Thermal correction to Energy 0.315714 Eh
Thermal correction to Enthalpy 0.316658 Eh
Thermal correction to Gibbs Free Energy 0.260423 Eh
Sum of electronic and zero-point Energies -523.541679 Eh
Sum of electronic and thermal Energies -523.526671 Eh
Sum of electronic and thermal Enthalpies -523.525727 Eh
Sum of electronic and thermal Free Energies -523.581962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9023 0.3797 -0.4229 1.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4789 -79.5969 -81.4718 0.8365 0.1378 1.0257

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