GENERAL INFO

Title: 000143710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 N 2
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: -543.466568475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9974 -0.0009 0.1850 1.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9848 -83.0189 -86.1995 0.3839 2.8694 0.3048

JOB |

Energies

Energy Value Units
SCF Done: -543.466545536 Eh
Zero-point correction 0.356718 Eh
Thermal correction to Energy 0.374552 Eh
Thermal correction to Enthalpy 0.375496 Eh
Thermal correction to Gibbs Free Energy 0.308836 Eh
Sum of electronic and zero-point Energies -543.109828 Eh
Sum of electronic and thermal Energies -543.091994 Eh
Sum of electronic and thermal Enthalpies -543.091049 Eh
Sum of electronic and thermal Free Energies -543.157709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9878 -0.1431 -0.1811 1.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9667 -83.1255 -86.1609 -0.2768 -2.9436 -0.0432

Report data Creative Commons License
This HTML file Creative Commons License