GENERAL INFO

Title: 000278294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO4
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: -901.824826133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2045 0.8104 1.1428 1.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5341 -120.0229 -117.8869 7.3379 -14.8628 0.5243

JOB |

Energies

Energy Value Units
SCF Done: -901.824756121 Eh
Zero-point correction 0.357621 Eh
Thermal correction to Energy 0.376654 Eh
Thermal correction to Enthalpy 0.377598 Eh
Thermal correction to Gibbs Free Energy 0.310937 Eh
Sum of electronic and zero-point Energies -901.467136 Eh
Sum of electronic and thermal Energies -901.448102 Eh
Sum of electronic and thermal Enthalpies -901.447158 Eh
Sum of electronic and thermal Free Energies -901.513819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2738 1.1079 -0.8385 1.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0498 -119.6759 -115.9186 -2.9014 -15.6475 -0.6838

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