GENERAL INFO

Title: 000270469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO4
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: -899.333351194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5463 -0.1557 1.3999 5.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9136 -112.5268 -113.4929 -0.0517 -6.0702 1.2192

JOB |

Energies

Energy Value Units
SCF Done: -899.333285867 Eh
Zero-point correction 0.307905 Eh
Thermal correction to Energy 0.327958 Eh
Thermal correction to Enthalpy 0.328902 Eh
Thermal correction to Gibbs Free Energy 0.256664 Eh
Sum of electronic and zero-point Energies -899.025380 Eh
Sum of electronic and thermal Energies -899.005328 Eh
Sum of electronic and thermal Enthalpies -899.004384 Eh
Sum of electronic and thermal Free Energies -899.076622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5914 0.6756 1.0114 5.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5917 -115.6333 -111.3459 7.5346 1.5613 0.2063

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