GENERAL INFO

Title: 000139086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -562.158498858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3277 -0.6394 0.2937 1.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5359 -79.5864 -82.2419 -2.5473 -2.3563 0.9432

JOB |

Energies

Energy Value Units
SCF Done: -562.158505503 Eh
Zero-point correction 0.324670 Eh
Thermal correction to Energy 0.340081 Eh
Thermal correction to Enthalpy 0.341026 Eh
Thermal correction to Gibbs Free Energy 0.282464 Eh
Sum of electronic and zero-point Energies -561.833836 Eh
Sum of electronic and thermal Energies -561.818424 Eh
Sum of electronic and thermal Enthalpies -561.817480 Eh
Sum of electronic and thermal Free Energies -561.876042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3182 -0.6539 0.3039 1.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5561 -79.6363 -82.2499 -2.7523 -2.3367 0.8669

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