GENERAL INFO

Title: 000027853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18262
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: -639.243633757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6126 -1.4851 -0.3400 1.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5570 -93.6088 -96.6603 1.2833 -2.6217 -1.0301

JOB |

Energies

Energy Value Units
SCF Done: -639.243751005 Eh
Zero-point correction 0.346395 Eh
Thermal correction to Energy 0.362357 Eh
Thermal correction to Enthalpy 0.363301 Eh
Thermal correction to Gibbs Free Energy 0.302022 Eh
Sum of electronic and zero-point Energies -638.897356 Eh
Sum of electronic and thermal Energies -638.881394 Eh
Sum of electronic and thermal Enthalpies -638.880450 Eh
Sum of electronic and thermal Free Energies -638.941729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5832 -1.4720 -0.4372 1.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4177 -93.8868 -96.9663 1.2685 -2.5939 -0.8975

Report data Creative Commons License
This HTML file Creative Commons License