GENERAL INFO

Title: 000059648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37585
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: -525.077668668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1995 -0.4060 -0.6118 0.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7640 -82.4096 -83.1862 0.0678 -0.4905 -1.1240

JOB |

Energies

Energy Value Units
SCF Done: -525.077556692 Eh
Zero-point correction 0.330009 Eh
Thermal correction to Energy 0.343554 Eh
Thermal correction to Enthalpy 0.344498 Eh
Thermal correction to Gibbs Free Energy 0.287382 Eh
Sum of electronic and zero-point Energies -524.747547 Eh
Sum of electronic and thermal Energies -524.734003 Eh
Sum of electronic and thermal Enthalpies -524.733059 Eh
Sum of electronic and thermal Free Energies -524.790174 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1924 -0.4425 -0.5884 0.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7836 -82.5337 -83.0616 0.0220 -0.5242 -1.1535

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