GENERAL INFO

Title: 000031087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -525.057164471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1823 -0.2646 -0.7332 0.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6159 -82.8434 -84.4738 0.5881 1.0902 -1.1731

JOB |

Energies

Energy Value Units
SCF Done: -525.057143644 Eh
Zero-point correction 0.326821 Eh
Thermal correction to Energy 0.340976 Eh
Thermal correction to Enthalpy 0.341920 Eh
Thermal correction to Gibbs Free Energy 0.288304 Eh
Sum of electronic and zero-point Energies -524.730322 Eh
Sum of electronic and thermal Energies -524.716168 Eh
Sum of electronic and thermal Enthalpies -524.715224 Eh
Sum of electronic and thermal Free Energies -524.768840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1675 0.1749 -0.7626 0.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6799 -82.5716 -84.7516 0.4927 -1.2059 0.9354

Report data Creative Commons License
This HTML file Creative Commons License