GENERAL INFO

Title: 000060236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 2 O 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: -656.709147621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8878 0.1600 -3.9146 4.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3142 -94.2597 -99.2193 -0.7844 -1.8614 1.6141

JOB |

Energies

Energy Value Units
SCF Done: -656.709147430 Eh
Zero-point correction 0.366238 Eh
Thermal correction to Energy 0.386001 Eh
Thermal correction to Enthalpy 0.386945 Eh
Thermal correction to Gibbs Free Energy 0.316784 Eh
Sum of electronic and zero-point Energies -656.342909 Eh
Sum of electronic and thermal Energies -656.323146 Eh
Sum of electronic and thermal Enthalpies -656.322202 Eh
Sum of electronic and thermal Free Energies -656.392363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8273 0.1865 3.9265 4.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2150 -94.3157 -99.5525 0.6868 -1.6840 -1.6465

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