GENERAL INFO

Title: 000149648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 3 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: -1355.78431961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5173 4.4230 0.6158 8.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1839 -172.6926 -185.7857 1.4746 -18.6795 14.1297

JOB |

Energies

Energy Value Units
SCF Done: -1355.78419794 Eh
Zero-point correction 0.447364 Eh
Thermal correction to Energy 0.474545 Eh
Thermal correction to Enthalpy 0.475489 Eh
Thermal correction to Gibbs Free Energy 0.387025 Eh
Sum of electronic and zero-point Energies -1355.336834 Eh
Sum of electronic and thermal Energies -1355.309653 Eh
Sum of electronic and thermal Enthalpies -1355.308708 Eh
Sum of electronic and thermal Free Energies -1355.397173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6357 4.1982 0.7194 8.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3231 -165.9655 -193.3906 6.3614 -17.2611 -7.9905

Report data Creative Commons License
This HTML file Creative Commons License