GENERAL INFO

Title: 000024950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -488.591788540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5408 0.3636 0.0037 15.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.2797 -71.6424 -70.3058 2.0190 -0.0109 0.0530

JOB |

Energies

Energy Value Units
SCF Done: -488.591808701 Eh
Zero-point correction 0.355934 Eh
Thermal correction to Energy 0.372554 Eh
Thermal correction to Enthalpy 0.373498 Eh
Thermal correction to Gibbs Free Energy 0.311132 Eh
Sum of electronic and zero-point Energies -488.235874 Eh
Sum of electronic and thermal Energies -488.219255 Eh
Sum of electronic and thermal Enthalpies -488.218311 Eh
Sum of electronic and thermal Free Energies -488.280677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4273 -0.0958 0.0066 15.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.9978 -71.6831 -70.3039 -0.9719 0.0393 0.0046

Report data Creative Commons License
This HTML file Creative Commons License