GENERAL INFO

Title: 000182523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 2 O 5
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: -1413.93520246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7203 -2.9983 -3.5702 4.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5398 -178.2121 -161.1164 -23.2914 1.6434 0.0998

JOB |

Energies

Energy Value Units
SCF Done: -1413.93511334 Eh
Zero-point correction 0.456266 Eh
Thermal correction to Energy 0.485341 Eh
Thermal correction to Enthalpy 0.486285 Eh
Thermal correction to Gibbs Free Energy 0.392868 Eh
Sum of electronic and zero-point Energies -1413.478847 Eh
Sum of electronic and thermal Energies -1413.449773 Eh
Sum of electronic and thermal Enthalpies -1413.448828 Eh
Sum of electronic and thermal Free Energies -1413.542245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3923 -4.5061 1.3403 4.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7033 -172.9847 -179.1586 13.9998 14.5970 -14.2205

Report data Creative Commons License
This HTML file Creative Commons License