GENERAL INFO

Title: 000221560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N
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: -524.986437078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0915 -0.4467 -0.0715 0.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7316 -81.5326 -84.0789 1.3184 0.3131 -0.0882

JOB |

Energies

Energy Value Units
SCF Done: -524.986369629 Eh
Zero-point correction 0.320791 Eh
Thermal correction to Energy 0.338117 Eh
Thermal correction to Enthalpy 0.339062 Eh
Thermal correction to Gibbs Free Energy 0.276323 Eh
Sum of electronic and zero-point Energies -524.665579 Eh
Sum of electronic and thermal Energies -524.648252 Eh
Sum of electronic and thermal Enthalpies -524.647308 Eh
Sum of electronic and thermal Free Energies -524.710046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0752 0.4511 0.0628 0.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8128 -81.4055 -84.1159 -1.3303 -0.1580 -0.2109

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