GENERAL INFO

Title: 000289276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183526
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: -899.413756545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3787 -1.6804 0.7266 2.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5315 -119.9767 -107.4422 18.6878 0.2122 5.7330

JOB |

Energies

Energy Value Units
SCF Done: -899.413735047 Eh
Zero-point correction 0.309877 Eh
Thermal correction to Energy 0.330041 Eh
Thermal correction to Enthalpy 0.330985 Eh
Thermal correction to Gibbs Free Energy 0.257755 Eh
Sum of electronic and zero-point Energies -899.103858 Eh
Sum of electronic and thermal Energies -899.083694 Eh
Sum of electronic and thermal Enthalpies -899.082750 Eh
Sum of electronic and thermal Free Energies -899.155980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0919 1.8205 -0.8635 2.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1543 -112.7217 -108.3221 -19.9825 2.1327 6.1067

Report data Creative Commons License
This HTML file Creative Commons License