GENERAL INFO

Title: 000110935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88751
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: -558.575070537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8923 -0.8642 -0.4854 4.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8632 -73.8628 -80.2722 -4.8627 -5.7223 -1.9922

JOB |

Energies

Energy Value Units
SCF Done: -558.575055717 Eh
Zero-point correction 0.258279 Eh
Thermal correction to Energy 0.271372 Eh
Thermal correction to Enthalpy 0.272316 Eh
Thermal correction to Gibbs Free Energy 0.219364 Eh
Sum of electronic and zero-point Energies -558.316777 Eh
Sum of electronic and thermal Energies -558.303684 Eh
Sum of electronic and thermal Enthalpies -558.302740 Eh
Sum of electronic and thermal Free Energies -558.355692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8541 -0.9935 0.6050 4.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9788 -74.1979 -80.5466 5.5211 -5.9677 2.2976

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