GENERAL INFO

Title: 000202161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -525.034084734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2529 0.3653 0.7100 0.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7115 -82.6485 -82.8007 -0.5644 -1.2523 -1.2384

JOB |

Energies

Energy Value Units
SCF Done: -525.034144916 Eh
Zero-point correction 0.327811 Eh
Thermal correction to Energy 0.341797 Eh
Thermal correction to Enthalpy 0.342741 Eh
Thermal correction to Gibbs Free Energy 0.287960 Eh
Sum of electronic and zero-point Energies -524.706334 Eh
Sum of electronic and thermal Energies -524.692348 Eh
Sum of electronic and thermal Enthalpies -524.691404 Eh
Sum of electronic and thermal Free Energies -524.746185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2832 0.2950 -0.7315 0.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6160 -82.5232 -83.0264 0.3899 -1.2039 1.3071

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