GENERAL INFO

Title: 000023629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -560.706970009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5554 -0.7440 1.0420 1.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1853 -81.4735 -86.1602 2.0768 -3.3556 2.8203

JOB |

Energies

Energy Value Units
SCF Done: -560.706944774 Eh
Zero-point correction 0.287604 Eh
Thermal correction to Energy 0.301841 Eh
Thermal correction to Enthalpy 0.302785 Eh
Thermal correction to Gibbs Free Energy 0.244173 Eh
Sum of electronic and zero-point Energies -560.419340 Eh
Sum of electronic and thermal Energies -560.405104 Eh
Sum of electronic and thermal Enthalpies -560.404160 Eh
Sum of electronic and thermal Free Energies -560.462771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5432 -0.6122 1.1306 1.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5060 -80.7563 -86.8263 1.4264 -3.3702 2.0383

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