GENERAL INFO

Title: 000223206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131978
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: -712.218957149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8960 0.6333 -0.0974 2.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2330 -88.7890 -97.5317 -2.8366 -7.0473 -13.1477

JOB |

Energies

Energy Value Units
SCF Done: -712.218853589 Eh
Zero-point correction 0.316486 Eh
Thermal correction to Energy 0.334633 Eh
Thermal correction to Enthalpy 0.335577 Eh
Thermal correction to Gibbs Free Energy 0.269529 Eh
Sum of electronic and zero-point Energies -711.902368 Eh
Sum of electronic and thermal Energies -711.884220 Eh
Sum of electronic and thermal Enthalpies -711.883276 Eh
Sum of electronic and thermal Free Energies -711.949324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7821 1.0287 0.0032 2.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9695 -86.0838 -101.0831 -4.7060 -5.5704 -12.2273

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