GENERAL INFO

Title: 000091872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 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: -600.251286149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2286 -2.0349 3.0519 3.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0327 -90.0832 -90.1709 2.4571 -5.4303 3.2529

JOB |

Energies

Energy Value Units
SCF Done: -600.251199734 Eh
Zero-point correction 0.330708 Eh
Thermal correction to Energy 0.346421 Eh
Thermal correction to Enthalpy 0.347366 Eh
Thermal correction to Gibbs Free Energy 0.288175 Eh
Sum of electronic and zero-point Energies -599.920492 Eh
Sum of electronic and thermal Energies -599.904778 Eh
Sum of electronic and thermal Enthalpies -599.903834 Eh
Sum of electronic and thermal Free Energies -599.963024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0215 1.4281 3.3865 3.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5398 -88.9107 -91.7771 0.9289 5.4302 -3.3166

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