GENERAL INFO

Title: 000273853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23N
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: -448.948924598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0565 -0.8672 0.1051 0.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8352 -75.0362 -71.9010 -2.0104 0.4807 0.3907

JOB |

Energies

Energy Value Units
SCF Done: -448.948967891 Eh
Zero-point correction 0.311937 Eh
Thermal correction to Energy 0.327051 Eh
Thermal correction to Enthalpy 0.327995 Eh
Thermal correction to Gibbs Free Energy 0.270952 Eh
Sum of electronic and zero-point Energies -448.637031 Eh
Sum of electronic and thermal Energies -448.621917 Eh
Sum of electronic and thermal Enthalpies -448.620973 Eh
Sum of electronic and thermal Free Energies -448.678015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2654 -0.7813 0.2913 0.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0955 -75.4153 -72.2707 -0.8886 0.6026 1.2610

Report data Creative Commons License
This HTML file Creative Commons License