GENERAL INFO

Title: 000052420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 3 O 2
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: -1241.46135878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8340 4.6304 -0.4929 4.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2236 -147.8755 -163.5021 8.4404 6.4559 10.2352

JOB |

Energies

Energy Value Units
SCF Done: -1241.46132087 Eh
Zero-point correction 0.415276 Eh
Thermal correction to Energy 0.441481 Eh
Thermal correction to Enthalpy 0.442425 Eh
Thermal correction to Gibbs Free Energy 0.354551 Eh
Sum of electronic and zero-point Energies -1241.046045 Eh
Sum of electronic and thermal Energies -1241.019840 Eh
Sum of electronic and thermal Enthalpies -1241.018896 Eh
Sum of electronic and thermal Free Energies -1241.106770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5242 4.3035 1.2402 4.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0814 -142.9364 -166.4991 -7.5676 3.5928 -7.6235

Report data Creative Commons License
This HTML file Creative Commons License