GENERAL INFO

Title: 000158784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1030.56121497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9837 1.5225 0.1881 4.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3711 -137.1911 -135.4601 26.1411 6.3157 -0.7813

JOB |

Energies

Energy Value Units
SCF Done: -1030.56118650 Eh
Zero-point correction 0.326273 Eh
Thermal correction to Energy 0.345861 Eh
Thermal correction to Enthalpy 0.346806 Eh
Thermal correction to Gibbs Free Energy 0.275489 Eh
Sum of electronic and zero-point Energies -1030.234914 Eh
Sum of electronic and thermal Energies -1030.215325 Eh
Sum of electronic and thermal Enthalpies -1030.214381 Eh
Sum of electronic and thermal Free Energies -1030.285697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9674 1.5750 -0.0287 4.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8332 -137.9132 -135.2838 26.8003 2.3008 -0.6233

Report data Creative Commons License
This HTML file Creative Commons License