GENERAL INFO

Title: 000203495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120728
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: -638.033933449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1089 0.1734 -0.6487 0.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9040 -90.3912 -101.3820 4.2677 0.8048 0.1178

JOB |

Energies

Energy Value Units
SCF Done: -638.033903422 Eh
Zero-point correction 0.320831 Eh
Thermal correction to Energy 0.337167 Eh
Thermal correction to Enthalpy 0.338112 Eh
Thermal correction to Gibbs Free Energy 0.275593 Eh
Sum of electronic and zero-point Energies -637.713072 Eh
Sum of electronic and thermal Energies -637.696736 Eh
Sum of electronic and thermal Enthalpies -637.695792 Eh
Sum of electronic and thermal Free Energies -637.758310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1233 -0.2223 -0.6312 0.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8507 -90.5263 -101.3803 4.2784 -0.7360 -0.8168

Report data Creative Commons License
This HTML file Creative Commons License