GENERAL INFO

Title: 000130402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -639.242070901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0676 -0.2826 -0.6087 1.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6428 -93.6317 -102.8592 -0.0053 -0.6554 -2.4723

JOB |

Energies

Energy Value Units
SCF Done: -639.242049804 Eh
Zero-point correction 0.344725 Eh
Thermal correction to Energy 0.361320 Eh
Thermal correction to Enthalpy 0.362264 Eh
Thermal correction to Gibbs Free Energy 0.300040 Eh
Sum of electronic and zero-point Energies -638.897325 Eh
Sum of electronic and thermal Energies -638.880730 Eh
Sum of electronic and thermal Enthalpies -638.879786 Eh
Sum of electronic and thermal Free Energies -638.942010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0854 0.2462 0.5924 1.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1273 -93.6248 -102.9199 -0.0674 0.2786 -2.4810

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