GENERAL INFO

Title: 000104424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -484.596089937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6016 -1.7470 -0.2915 4.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4929 -76.0405 -73.0675 10.5110 0.5917 1.1553

JOB |

Energies

Energy Value Units
SCF Done: -484.596067238 Eh
Zero-point correction 0.272933 Eh
Thermal correction to Energy 0.288104 Eh
Thermal correction to Enthalpy 0.289048 Eh
Thermal correction to Gibbs Free Energy 0.228194 Eh
Sum of electronic and zero-point Energies -484.323134 Eh
Sum of electronic and thermal Energies -484.307963 Eh
Sum of electronic and thermal Enthalpies -484.307019 Eh
Sum of electronic and thermal Free Energies -484.367873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5909 1.7817 -0.1997 4.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3342 -76.0602 -73.2195 11.0878 -0.2045 -1.2725

Report data Creative Commons License
This HTML file Creative Commons License