GENERAL INFO

Title: 000245416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO3
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: -829.054230646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7989 2.6453 -1.4538 4.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7132 -115.6677 -112.5978 -7.9713 6.5654 4.9542

JOB |

Energies

Energy Value Units
SCF Done: -829.054286387 Eh
Zero-point correction 0.392687 Eh
Thermal correction to Energy 0.415332 Eh
Thermal correction to Enthalpy 0.416277 Eh
Thermal correction to Gibbs Free Energy 0.339187 Eh
Sum of electronic and zero-point Energies -828.661599 Eh
Sum of electronic and thermal Energies -828.638954 Eh
Sum of electronic and thermal Enthalpies -828.638010 Eh
Sum of electronic and thermal Free Energies -828.715100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9922 2.5450 1.0623 4.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6450 -116.3815 -110.9863 10.3783 4.8012 -3.7630

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