GENERAL INFO

Title: 000232248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24N2O
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: -617.418431755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1640 0.8599 1.4113 2.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2235 -86.9514 -85.5908 4.3944 3.3273 -1.5893

JOB |

Energies

Energy Value Units
SCF Done: -617.418483207 Eh
Zero-point correction 0.341628 Eh
Thermal correction to Energy 0.358270 Eh
Thermal correction to Enthalpy 0.359214 Eh
Thermal correction to Gibbs Free Energy 0.296560 Eh
Sum of electronic and zero-point Energies -617.076855 Eh
Sum of electronic and thermal Energies -617.060213 Eh
Sum of electronic and thermal Enthalpies -617.059269 Eh
Sum of electronic and thermal Free Energies -617.121923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1265 0.8940 -1.4204 2.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9449 -87.0831 -85.6910 -4.5101 3.4425 1.6799

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