GENERAL INFO

Title: 000254076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24O4
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: -1304.35458120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3826 -0.5483 0.9992 2.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5540 -173.4658 -166.2165 -15.7092 -6.1546 6.3584

JOB |

Energies

Energy Value Units
SCF Done: -1304.35456185 Eh
Zero-point correction 0.426787 Eh
Thermal correction to Energy 0.453826 Eh
Thermal correction to Enthalpy 0.454771 Eh
Thermal correction to Gibbs Free Energy 0.368316 Eh
Sum of electronic and zero-point Energies -1303.927775 Eh
Sum of electronic and thermal Energies -1303.900735 Eh
Sum of electronic and thermal Enthalpies -1303.899791 Eh
Sum of electronic and thermal Free Energies -1303.986246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4285 -0.2760 -1.0015 2.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5645 -169.7679 -168.1265 17.8353 -3.2742 -6.9730

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