GENERAL INFO

Title: 000071197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -447.775728994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9874 -0.3351 0.0274 1.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1012 -71.1821 -70.3703 -0.2084 1.6676 0.8609

JOB |

Energies

Energy Value Units
SCF Done: -447.775656579 Eh
Zero-point correction 0.293898 Eh
Thermal correction to Energy 0.306801 Eh
Thermal correction to Enthalpy 0.307745 Eh
Thermal correction to Gibbs Free Energy 0.253786 Eh
Sum of electronic and zero-point Energies -447.481758 Eh
Sum of electronic and thermal Energies -447.468856 Eh
Sum of electronic and thermal Enthalpies -447.467912 Eh
Sum of electronic and thermal Free Energies -447.521870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9933 -0.3188 -0.0106 1.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2134 -71.4215 -70.1703 -0.5285 1.6128 0.6702

Report data Creative Commons License
This HTML file Creative Commons License