GENERAL INFO

Title: 000151389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94456
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: -1239.92291185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8724 1.9860 -0.8846 4.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4222 -133.6372 -144.2672 14.4792 -11.3134 -1.6736

JOB |

Energies

Energy Value Units
SCF Done: -1239.92297274 Eh
Zero-point correction 0.344916 Eh
Thermal correction to Energy 0.370245 Eh
Thermal correction to Enthalpy 0.371189 Eh
Thermal correction to Gibbs Free Energy 0.283123 Eh
Sum of electronic and zero-point Energies -1239.578057 Eh
Sum of electronic and thermal Energies -1239.552728 Eh
Sum of electronic and thermal Enthalpies -1239.551784 Eh
Sum of electronic and thermal Free Energies -1239.639850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8718 2.1537 0.3191 4.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0616 -135.5759 -141.8392 18.9753 -0.9141 3.5304

Report data Creative Commons License
This HTML file Creative Commons License