GENERAL INFO

Title: 000013422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10037
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: -525.072946235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0489 -0.0246 0.6396 0.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9450 -81.8864 -84.6931 -0.6291 0.8712 0.3398

JOB |

Energies

Energy Value Units
SCF Done: -525.072948028 Eh
Zero-point correction 0.327771 Eh
Thermal correction to Energy 0.341641 Eh
Thermal correction to Enthalpy 0.342585 Eh
Thermal correction to Gibbs Free Energy 0.289336 Eh
Sum of electronic and zero-point Energies -524.745177 Eh
Sum of electronic and thermal Energies -524.731307 Eh
Sum of electronic and thermal Enthalpies -524.730363 Eh
Sum of electronic and thermal Free Energies -524.783612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0300 0.0445 0.6398 0.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0093 -81.8979 -84.6593 -0.6651 -0.9255 -0.3999

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