GENERAL INFO

Title: 000104296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 6
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: -1239.98819054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9302 -4.7660 0.7718 9.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7463 -151.3045 -144.1891 -3.2144 5.5326 -4.8023

JOB |

Energies

Energy Value Units
SCF Done: -1239.98816146 Eh
Zero-point correction 0.344901 Eh
Thermal correction to Energy 0.370392 Eh
Thermal correction to Enthalpy 0.371336 Eh
Thermal correction to Gibbs Free Energy 0.286597 Eh
Sum of electronic and zero-point Energies -1239.643260 Eh
Sum of electronic and thermal Energies -1239.617769 Eh
Sum of electronic and thermal Enthalpies -1239.616825 Eh
Sum of electronic and thermal Free Energies -1239.701565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9414 -4.8069 -0.1204 9.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8796 -150.2276 -145.5963 4.6619 4.2432 6.0636

Report data Creative Commons License
This HTML file Creative Commons License