GENERAL INFO

Title: 000059803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37505
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: -558.587560807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2190 -0.6284 0.6745 0.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8760 -79.3776 -78.9521 -6.2168 0.3787 -1.7013

JOB |

Energies

Energy Value Units
SCF Done: -558.587556443 Eh
Zero-point correction 0.257033 Eh
Thermal correction to Energy 0.271307 Eh
Thermal correction to Enthalpy 0.272251 Eh
Thermal correction to Gibbs Free Energy 0.215989 Eh
Sum of electronic and zero-point Energies -558.330523 Eh
Sum of electronic and thermal Energies -558.316249 Eh
Sum of electronic and thermal Enthalpies -558.315305 Eh
Sum of electronic and thermal Free Energies -558.371568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2113 -0.7560 -0.5309 0.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2339 -78.3729 -79.7310 6.4994 -1.7173 1.2220

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