GENERAL INFO

Title: 000022203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13868
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: -1069.77239985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2692 -5.9429 2.2541 8.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6035 -135.2542 -141.8961 10.0472 2.1907 -3.4881

JOB |

Energies

Energy Value Units
SCF Done: -1069.77239591 Eh
Zero-point correction 0.350237 Eh
Thermal correction to Energy 0.372560 Eh
Thermal correction to Enthalpy 0.373505 Eh
Thermal correction to Gibbs Free Energy 0.295485 Eh
Sum of electronic and zero-point Energies -1069.422158 Eh
Sum of electronic and thermal Energies -1069.399835 Eh
Sum of electronic and thermal Enthalpies -1069.398891 Eh
Sum of electronic and thermal Free Energies -1069.476911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0328 6.5069 0.7006 8.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9928 -134.3837 -143.4669 10.8075 -3.5957 1.3060

Report data Creative Commons License
This HTML file Creative Commons License