GENERAL INFO

Title: 000070151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -541.099711958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.7814 0.0079 0.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3767 -80.8282 -81.8373 -0.0043 -0.3506 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -541.099724237 Eh
Zero-point correction 0.319155 Eh
Thermal correction to Energy 0.331913 Eh
Thermal correction to Enthalpy 0.332857 Eh
Thermal correction to Gibbs Free Energy 0.279999 Eh
Sum of electronic and zero-point Energies -540.780570 Eh
Sum of electronic and thermal Energies -540.767811 Eh
Sum of electronic and thermal Enthalpies -540.766867 Eh
Sum of electronic and thermal Free Energies -540.819725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.7816 -0.0024 0.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3651 -80.8336 -81.8493 -0.0009 -0.3061 0.0007

Report data Creative Commons License
This HTML file Creative Commons License