GENERAL INFO

Title: 000125702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 3 O 6
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: -1581.34169287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2231 0.1349 2.6740 7.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8750 -149.2256 -197.3246 6.8313 -4.7043 -7.4627

JOB |

Energies

Energy Value Units
SCF Done: -1581.34168943 Eh
Zero-point correction 0.461223 Eh
Thermal correction to Energy 0.491412 Eh
Thermal correction to Enthalpy 0.492356 Eh
Thermal correction to Gibbs Free Energy 0.393897 Eh
Sum of electronic and zero-point Energies -1580.880467 Eh
Sum of electronic and thermal Energies -1580.850277 Eh
Sum of electronic and thermal Enthalpies -1580.849333 Eh
Sum of electronic and thermal Free Energies -1580.947793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2145 0.1815 -2.6944 7.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.3286 -147.7968 -199.4423 3.2343 -4.7285 -0.9143

Report data Creative Commons License
This HTML file Creative Commons License