GENERAL INFO

Title: 000116599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -558.562705979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 1.1076 0.3974 1.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8059 -71.1888 -82.7097 -5.3218 -2.3227 3.3192

JOB |

Energies

Energy Value Units
SCF Done: -558.562688356 Eh
Zero-point correction 0.257568 Eh
Thermal correction to Energy 0.271548 Eh
Thermal correction to Enthalpy 0.272492 Eh
Thermal correction to Gibbs Free Energy 0.217093 Eh
Sum of electronic and zero-point Energies -558.305120 Eh
Sum of electronic and thermal Energies -558.291141 Eh
Sum of electronic and thermal Enthalpies -558.290196 Eh
Sum of electronic and thermal Free Energies -558.345595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1727 -1.1742 -0.0584 1.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7754 -73.9359 -83.2316 -4.8614 -1.7289 1.9140

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