GENERAL INFO

Title: 000168697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 N 2 O 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: -733.001788787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0007 1.9540 1.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5997 -102.5713 -100.2838 5.7104 0.0014 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -733.001788603 Eh
Zero-point correction 0.394566 Eh
Thermal correction to Energy 0.416740 Eh
Thermal correction to Enthalpy 0.417684 Eh
Thermal correction to Gibbs Free Energy 0.338906 Eh
Sum of electronic and zero-point Energies -732.607223 Eh
Sum of electronic and thermal Energies -732.585049 Eh
Sum of electronic and thermal Enthalpies -732.584104 Eh
Sum of electronic and thermal Free Energies -732.662883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 1.9540 1.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6075 -102.5634 -100.3720 5.7261 -0.0007 0.0002

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