GENERAL INFO

Title: 000149072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84326
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: -559.744322961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1723 0.8479 -1.5155 2.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9449 -77.9675 -81.9586 0.8339 6.0458 1.2453

JOB |

Energies

Energy Value Units
SCF Done: -559.744239049 Eh
Zero-point correction 0.281546 Eh
Thermal correction to Energy 0.294904 Eh
Thermal correction to Enthalpy 0.295849 Eh
Thermal correction to Gibbs Free Energy 0.242788 Eh
Sum of electronic and zero-point Energies -559.462693 Eh
Sum of electronic and thermal Energies -559.449335 Eh
Sum of electronic and thermal Enthalpies -559.448391 Eh
Sum of electronic and thermal Free Energies -559.501451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1644 -1.5234 0.8430 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6409 -80.1667 -79.9539 2.4248 -5.5958 2.3596

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