GENERAL INFO

Title: 000023166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 2
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: -633.700484706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0519 -2.0813 -0.0018 2.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0572 -101.0087 -83.8816 7.4181 -0.0335 -0.0615

JOB |

Energies

Energy Value Units
SCF Done: -633.700499340 Eh
Zero-point correction 0.258301 Eh
Thermal correction to Energy 0.274254 Eh
Thermal correction to Enthalpy 0.275198 Eh
Thermal correction to Gibbs Free Energy 0.212572 Eh
Sum of electronic and zero-point Energies -633.442198 Eh
Sum of electronic and thermal Energies -633.426246 Eh
Sum of electronic and thermal Enthalpies -633.425302 Eh
Sum of electronic and thermal Free Energies -633.487927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0221 -2.0961 -0.0067 2.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4314 -101.4084 -83.8816 -7.6445 -0.0390 -0.0093

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