GENERAL INFO

Title: 000182804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 3 O 1
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: -1166.31178636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9269 -0.7479 0.8587 1.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7985 -167.0549 -168.2801 37.1399 -1.7093 4.7069

JOB |

Energies

Energy Value Units
SCF Done: -1166.31177991 Eh
Zero-point correction 0.412432 Eh
Thermal correction to Energy 0.436834 Eh
Thermal correction to Enthalpy 0.437778 Eh
Thermal correction to Gibbs Free Energy 0.356995 Eh
Sum of electronic and zero-point Energies -1165.899348 Eh
Sum of electronic and thermal Energies -1165.874946 Eh
Sum of electronic and thermal Enthalpies -1165.874002 Eh
Sum of electronic and thermal Free Energies -1165.954785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9539 0.6631 0.8973 1.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0981 -167.2535 -169.3494 36.3508 3.8843 -5.3782

Report data Creative Commons License
This HTML file Creative Commons License