GENERAL INFO

Title: 000093773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -559.765571806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2093 3.2790 0.1871 3.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2327 -86.1909 -79.2480 2.6879 -1.2251 -1.8875

JOB |

Energies

Energy Value Units
SCF Done: -559.765565798 Eh
Zero-point correction 0.276876 Eh
Thermal correction to Energy 0.292231 Eh
Thermal correction to Enthalpy 0.293175 Eh
Thermal correction to Gibbs Free Energy 0.235152 Eh
Sum of electronic and zero-point Energies -559.488690 Eh
Sum of electronic and thermal Energies -559.473335 Eh
Sum of electronic and thermal Enthalpies -559.472391 Eh
Sum of electronic and thermal Free Energies -559.530414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1635 3.2932 -0.2238 3.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1537 -86.6730 -79.2708 -2.5798 -1.2426 2.0075

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