GENERAL INFO

Title: 000255946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO5
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: -976.966408995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9860 7.4736 -0.6214 7.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8346 -133.9304 -110.9617 6.2986 -5.1768 3.1280

JOB |

Energies

Energy Value Units
SCF Done: -976.966410356 Eh
Zero-point correction 0.356902 Eh
Thermal correction to Energy 0.380026 Eh
Thermal correction to Enthalpy 0.380970 Eh
Thermal correction to Gibbs Free Energy 0.301646 Eh
Sum of electronic and zero-point Energies -976.609508 Eh
Sum of electronic and thermal Energies -976.586384 Eh
Sum of electronic and thermal Enthalpies -976.585440 Eh
Sum of electronic and thermal Free Energies -976.664764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8260 3.8694 -6.4470 7.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2090 -116.8152 -131.8970 -0.0082 -8.2090 12.1738

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