GENERAL INFO

Title: 000179051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -485.819278624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5337 -0.0678 -0.0709 0.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2935 -75.4555 -75.8890 0.3319 0.7945 -0.0851

JOB |

Energies

Energy Value Units
SCF Done: -485.819337449 Eh
Zero-point correction 0.298967 Eh
Thermal correction to Energy 0.311721 Eh
Thermal correction to Enthalpy 0.312665 Eh
Thermal correction to Gibbs Free Energy 0.262131 Eh
Sum of electronic and zero-point Energies -485.520370 Eh
Sum of electronic and thermal Energies -485.507616 Eh
Sum of electronic and thermal Enthalpies -485.506672 Eh
Sum of electronic and thermal Free Energies -485.557207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5309 0.0607 -0.0934 0.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2810 -75.4434 -75.9658 0.2651 -0.9536 0.0727

Report data Creative Commons License
This HTML file Creative Commons License