GENERAL INFO

Title: 000202187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -523.794283697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6023 0.8357 0.6485 1.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3442 -80.4135 -81.9892 0.8406 -0.9443 -1.5825

JOB |

Energies

Energy Value Units
SCF Done: -523.794268591 Eh
Zero-point correction 0.302862 Eh
Thermal correction to Energy 0.317445 Eh
Thermal correction to Enthalpy 0.318389 Eh
Thermal correction to Gibbs Free Energy 0.261615 Eh
Sum of electronic and zero-point Energies -523.491406 Eh
Sum of electronic and thermal Energies -523.476823 Eh
Sum of electronic and thermal Enthalpies -523.475879 Eh
Sum of electronic and thermal Free Energies -523.532654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5830 0.7277 0.7828 1.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4627 -79.9633 -82.4952 0.8966 -0.8583 -1.2738

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