GENERAL INFO

Title: 000210595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO2
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: -713.480924073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1291 -1.0979 0.1770 4.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0414 -113.8489 -96.7225 1.0964 0.1686 0.9827

JOB |

Energies

Energy Value Units
SCF Done: -713.480924785 Eh
Zero-point correction 0.340529 Eh
Thermal correction to Energy 0.358805 Eh
Thermal correction to Enthalpy 0.359749 Eh
Thermal correction to Gibbs Free Energy 0.292872 Eh
Sum of electronic and zero-point Energies -713.140395 Eh
Sum of electronic and thermal Energies -713.122120 Eh
Sum of electronic and thermal Enthalpies -713.121176 Eh
Sum of electronic and thermal Free Energies -713.188053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1291 -1.1030 -0.1426 4.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3734 -113.9380 -96.6923 -0.7904 0.0803 -0.7089

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