GENERAL INFO

Title: 000093641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1 O 3
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: -710.111150782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8234 -2.3434 -1.7390 6.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3292 -91.3858 -88.0334 10.3330 8.8750 -5.0046

JOB |

Energies

Energy Value Units
SCF Done: -710.111153967 Eh
Zero-point correction 0.289201 Eh
Thermal correction to Energy 0.306230 Eh
Thermal correction to Enthalpy 0.307174 Eh
Thermal correction to Gibbs Free Energy 0.240895 Eh
Sum of electronic and zero-point Energies -709.821953 Eh
Sum of electronic and thermal Energies -709.804924 Eh
Sum of electronic and thermal Enthalpies -709.803980 Eh
Sum of electronic and thermal Free Energies -709.870259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8064 2.3559 1.7783 6.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0674 -91.4800 -88.1899 -10.8501 -9.3812 -5.1442

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