GENERAL INFO

Title: 000246424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151679
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: -899.410648830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9930 0.1173 2.5952 3.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8301 -103.8310 -115.9494 4.6479 -6.8898 5.0282

JOB |

Energies

Energy Value Units
SCF Done: -899.410655210 Eh
Zero-point correction 0.307792 Eh
Thermal correction to Energy 0.328721 Eh
Thermal correction to Enthalpy 0.329665 Eh
Thermal correction to Gibbs Free Energy 0.254692 Eh
Sum of electronic and zero-point Energies -899.102863 Eh
Sum of electronic and thermal Energies -899.081934 Eh
Sum of electronic and thermal Enthalpies -899.080990 Eh
Sum of electronic and thermal Free Energies -899.155964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9981 1.3795 -2.1962 3.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1195 -102.8159 -118.8673 -0.5125 -4.7869 -3.0518

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