GENERAL INFO

Title: 000018025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -676.936053887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.6851 -1.9263 -0.0154 20.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
36.0125 -91.9701 -84.6707 0.1396 0.0248 -0.1982

JOB |

Energies

Energy Value Units
SCF Done: -676.936043823 Eh
Zero-point correction 0.368708 Eh
Thermal correction to Energy 0.388586 Eh
Thermal correction to Enthalpy 0.389530 Eh
Thermal correction to Gibbs Free Energy 0.317101 Eh
Sum of electronic and zero-point Energies -676.567336 Eh
Sum of electronic and thermal Energies -676.547458 Eh
Sum of electronic and thermal Enthalpies -676.546514 Eh
Sum of electronic and thermal Free Energies -676.618942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.5265 -2.1940 -0.0258 20.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
34.7693 -91.8625 -84.6658 1.5112 0.2082 -0.0345

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