GENERAL INFO

Title: 000212353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO2
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: -712.203319951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5080 0.7603 -1.6023 2.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4024 -99.2920 -97.4817 0.4113 4.6340 3.2598

JOB |

Energies

Energy Value Units
SCF Done: -712.203331651 Eh
Zero-point correction 0.316629 Eh
Thermal correction to Energy 0.334519 Eh
Thermal correction to Enthalpy 0.335463 Eh
Thermal correction to Gibbs Free Energy 0.269710 Eh
Sum of electronic and zero-point Energies -711.886703 Eh
Sum of electronic and thermal Energies -711.868813 Eh
Sum of electronic and thermal Enthalpies -711.867869 Eh
Sum of electronic and thermal Free Energies -711.933622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4427 -0.3507 1.7931 2.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4465 -97.6079 -99.9792 -1.8178 -3.8182 3.5061

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