GENERAL INFO

Title: 000233273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO3
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: -712.432470757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9853 0.6614 0.6863 3.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6687 -91.7055 -92.3896 1.0668 2.4259 0.1929

JOB |

Energies

Energy Value Units
SCF Done: -712.432469487 Eh
Zero-point correction 0.329991 Eh
Thermal correction to Energy 0.349568 Eh
Thermal correction to Enthalpy 0.350512 Eh
Thermal correction to Gibbs Free Energy 0.279064 Eh
Sum of electronic and zero-point Energies -712.102479 Eh
Sum of electronic and thermal Energies -712.082902 Eh
Sum of electronic and thermal Enthalpies -712.081958 Eh
Sum of electronic and thermal Free Energies -712.153406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0544 0.4783 0.5145 3.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5087 -91.6135 -92.7094 1.0503 1.5448 0.1853

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