GENERAL INFO

Title: 000241589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O6
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: -1379.74624512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0952 1.2970 0.7459 1.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0933 -166.7797 -176.9554 -0.8784 -2.2341 -0.9014

JOB |

Energies

Energy Value Units
SCF Done: -1379.74606302 Eh
Zero-point correction 0.444633 Eh
Thermal correction to Energy 0.474243 Eh
Thermal correction to Enthalpy 0.475187 Eh
Thermal correction to Gibbs Free Energy 0.377314 Eh
Sum of electronic and zero-point Energies -1379.301430 Eh
Sum of electronic and thermal Energies -1379.271820 Eh
Sum of electronic and thermal Enthalpies -1379.270876 Eh
Sum of electronic and thermal Free Energies -1379.368749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2161 -1.3825 -0.2154 1.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4762 -169.8824 -172.3815 -4.4599 4.4900 4.5645

Report data Creative Commons License
This HTML file Creative Commons License