GENERAL INFO

Title: 000265388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO4
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: -902.937575844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3253 -0.3957 -1.3903 1.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9925 -103.8795 -121.7941 4.2577 5.0250 -4.3830

JOB |

Energies

Energy Value Units
SCF Done: -902.937509108 Eh
Zero-point correction 0.372870 Eh
Thermal correction to Energy 0.394897 Eh
Thermal correction to Enthalpy 0.395841 Eh
Thermal correction to Gibbs Free Energy 0.318820 Eh
Sum of electronic and zero-point Energies -902.564639 Eh
Sum of electronic and thermal Energies -902.542612 Eh
Sum of electronic and thermal Enthalpies -902.541668 Eh
Sum of electronic and thermal Free Energies -902.618689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5018 0.2882 -1.3641 1.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6576 -107.4270 -121.5251 2.4660 -2.3033 6.8561

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