GENERAL INFO

Title: 000126727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65286
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: -558.566439061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4282 -3.4629 2.4640 4.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8933 -81.0544 -79.4691 4.4758 -1.0456 3.3159

JOB |

Energies

Energy Value Units
SCF Done: -558.566387092 Eh
Zero-point correction 0.260142 Eh
Thermal correction to Energy 0.272835 Eh
Thermal correction to Enthalpy 0.273779 Eh
Thermal correction to Gibbs Free Energy 0.220631 Eh
Sum of electronic and zero-point Energies -558.306245 Eh
Sum of electronic and thermal Energies -558.293552 Eh
Sum of electronic and thermal Enthalpies -558.292608 Eh
Sum of electronic and thermal Free Energies -558.345756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4327 4.1702 -0.8134 4.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9831 -82.1901 -77.4173 -4.2161 -0.6428 2.2982

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