GENERAL INFO

Title: 000047515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -638.067097117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0258 0.1610 -0.8288 3.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4287 -93.8010 -98.2751 1.2523 -2.2503 4.0670

JOB |

Energies

Energy Value Units
SCF Done: -638.067026314 Eh
Zero-point correction 0.325620 Eh
Thermal correction to Energy 0.339911 Eh
Thermal correction to Enthalpy 0.340855 Eh
Thermal correction to Gibbs Free Energy 0.284376 Eh
Sum of electronic and zero-point Energies -637.741407 Eh
Sum of electronic and thermal Energies -637.727116 Eh
Sum of electronic and thermal Enthalpies -637.726171 Eh
Sum of electronic and thermal Free Energies -637.782650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0148 0.1222 -0.8732 3.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4845 -93.4568 -98.5358 1.2089 -2.1904 3.8354

Report data Creative Commons License
This HTML file Creative Commons License