GENERAL INFO

Title: 000020119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15081
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: -558.583095721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7238 -1.6183 -2.5236 4.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2461 -76.6324 -83.6400 0.2470 0.9509 -4.0442

JOB |

Energies

Energy Value Units
SCF Done: -558.583091174 Eh
Zero-point correction 0.258353 Eh
Thermal correction to Energy 0.271862 Eh
Thermal correction to Enthalpy 0.272806 Eh
Thermal correction to Gibbs Free Energy 0.217023 Eh
Sum of electronic and zero-point Energies -558.324738 Eh
Sum of electronic and thermal Energies -558.311230 Eh
Sum of electronic and thermal Enthalpies -558.310285 Eh
Sum of electronic and thermal Free Energies -558.366068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7072 1.5957 -2.5557 4.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5319 -76.6533 -83.7931 -0.1935 -0.4066 4.0737

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