GENERAL INFO

Title: 000110842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -561.943020850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8088 -0.2567 -0.2639 0.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2635 -80.6953 -89.7751 0.9242 0.2192 0.8383

JOB |

Energies

Energy Value Units
SCF Done: -561.943028159 Eh
Zero-point correction 0.309853 Eh
Thermal correction to Energy 0.325370 Eh
Thermal correction to Enthalpy 0.326314 Eh
Thermal correction to Gibbs Free Energy 0.265504 Eh
Sum of electronic and zero-point Energies -561.633175 Eh
Sum of electronic and thermal Energies -561.617659 Eh
Sum of electronic and thermal Enthalpies -561.616714 Eh
Sum of electronic and thermal Free Energies -561.677524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8066 -0.2644 -0.2630 0.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8986 -80.7033 -89.7410 0.7989 0.3146 0.9878

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