GENERAL INFO

Title: 000197430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1299.71909748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9592 -1.6127 0.8158 13.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8836 -155.2864 -134.6168 0.7372 23.1910 26.3176

JOB |

Energies

Energy Value Units
SCF Done: -1299.71893193 Eh
Zero-point correction 0.420570 Eh
Thermal correction to Energy 0.447409 Eh
Thermal correction to Enthalpy 0.448353 Eh
Thermal correction to Gibbs Free Energy 0.358632 Eh
Sum of electronic and zero-point Energies -1299.298362 Eh
Sum of electronic and thermal Energies -1299.271523 Eh
Sum of electronic and thermal Enthalpies -1299.270579 Eh
Sum of electronic and thermal Free Energies -1299.360300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0807 1.6605 -2.2165 13.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9236 -119.2703 -173.0322 -9.4883 -12.2023 1.3645

Report data Creative Commons License
This HTML file Creative Commons License