GENERAL INFO

Title: 000218526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129462
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: -617.495131909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1962 0.4575 3.8282 3.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6833 -90.6805 -89.6811 -2.7012 3.7092 -2.8463

JOB |

Energies

Energy Value Units
SCF Done: -617.495143615 Eh
Zero-point correction 0.339918 Eh
Thermal correction to Energy 0.358601 Eh
Thermal correction to Enthalpy 0.359545 Eh
Thermal correction to Gibbs Free Energy 0.290686 Eh
Sum of electronic and zero-point Energies -617.155226 Eh
Sum of electronic and thermal Energies -617.136542 Eh
Sum of electronic and thermal Enthalpies -617.135598 Eh
Sum of electronic and thermal Free Energies -617.204458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2710 0.3700 -3.8331 3.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5820 -90.5335 -90.3525 2.8908 3.4763 2.9324

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