GENERAL INFO

Title: 000213576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO4
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: -937.407909892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1367 1.6627 3.7697 5.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8579 -110.1791 -123.0792 -8.0221 -6.6602 2.1166

JOB |

Energies

Energy Value Units
SCF Done: -937.407876447 Eh
Zero-point correction 0.315883 Eh
Thermal correction to Energy 0.335710 Eh
Thermal correction to Enthalpy 0.336655 Eh
Thermal correction to Gibbs Free Energy 0.266306 Eh
Sum of electronic and zero-point Energies -937.091994 Eh
Sum of electronic and thermal Energies -937.072166 Eh
Sum of electronic and thermal Enthalpies -937.071222 Eh
Sum of electronic and thermal Free Energies -937.141571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1689 3.5625 2.0055 5.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3124 -110.4151 -122.8790 -10.1684 -0.6463 -6.2211

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