GENERAL INFO

Title: 000222573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H30O5
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: -1345.06582806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7470 -5.9286 -1.7879 6.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9455 -180.6749 -165.0049 -9.3884 -2.4812 -6.6218

JOB |

Energies

Energy Value Units
SCF Done: -1345.06579449 Eh
Zero-point correction 0.492541 Eh
Thermal correction to Energy 0.523896 Eh
Thermal correction to Enthalpy 0.524840 Eh
Thermal correction to Gibbs Free Energy 0.423755 Eh
Sum of electronic and zero-point Energies -1344.573253 Eh
Sum of electronic and thermal Energies -1344.541899 Eh
Sum of electronic and thermal Enthalpies -1344.540954 Eh
Sum of electronic and thermal Free Energies -1344.642039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2780 1.5866 -6.0260 6.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4131 -164.9932 -185.8021 -3.4715 9.4955 6.8754

Report data Creative Commons License
This HTML file Creative Commons License