GENERAL INFO

Title: 000007067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3117
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: -558.577565178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6184 -0.7866 -0.6063 1.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3516 -71.8559 -79.2292 -6.2091 -0.3318 -0.1476

JOB |

Energies

Energy Value Units
SCF Done: -558.577554484 Eh
Zero-point correction 0.257457 Eh
Thermal correction to Energy 0.271834 Eh
Thermal correction to Enthalpy 0.272778 Eh
Thermal correction to Gibbs Free Energy 0.215009 Eh
Sum of electronic and zero-point Energies -558.320098 Eh
Sum of electronic and thermal Energies -558.305720 Eh
Sum of electronic and thermal Enthalpies -558.304776 Eh
Sum of electronic and thermal Free Energies -558.362546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6529 -0.7131 0.6037 1.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2218 -72.3514 -79.2400 6.3251 -0.2257 0.1490

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