GENERAL INFO

Title: 000023135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.952372505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4789 1.5667 0.5797 12.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9096 -64.1946 -74.6287 9.4773 0.4656 1.3523

JOB |

Energies

Energy Value Units
SCF Done: -558.952363449 Eh
Zero-point correction 0.271788 Eh
Thermal correction to Energy 0.285780 Eh
Thermal correction to Enthalpy 0.286724 Eh
Thermal correction to Gibbs Free Energy 0.230461 Eh
Sum of electronic and zero-point Energies -558.680575 Eh
Sum of electronic and thermal Energies -558.666583 Eh
Sum of electronic and thermal Enthalpies -558.665639 Eh
Sum of electronic and thermal Free Energies -558.721902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4761 1.5727 0.9356 11.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5828 -64.5126 -74.5208 9.5936 -0.5092 1.5001

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