GENERAL INFO

Title: 000071354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 3
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: -1069.79777336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9500 0.3792 -1.2246 1.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6267 -138.4044 -139.3285 -1.4189 0.3006 4.3778

JOB |

Energies

Energy Value Units
SCF Done: -1069.79777921 Eh
Zero-point correction 0.350065 Eh
Thermal correction to Energy 0.372479 Eh
Thermal correction to Enthalpy 0.373423 Eh
Thermal correction to Gibbs Free Energy 0.293554 Eh
Sum of electronic and zero-point Energies -1069.447714 Eh
Sum of electronic and thermal Energies -1069.425300 Eh
Sum of electronic and thermal Enthalpies -1069.424356 Eh
Sum of electronic and thermal Free Energies -1069.504225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6907 -1.2710 -0.6742 1.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7522 -140.8226 -134.7128 8.0932 -0.7113 -1.4553

Report data Creative Commons License
This HTML file Creative Commons License