GENERAL INFO

Title: 000253022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26O2
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: -1117.22606787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9976 -0.4262 -1.4117 1.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8243 -155.4471 -150.6686 -1.2017 1.0910 2.3116

JOB |

Energies

Energy Value Units
SCF Done: -1117.22606979 Eh
Zero-point correction 0.436631 Eh
Thermal correction to Energy 0.462208 Eh
Thermal correction to Enthalpy 0.463152 Eh
Thermal correction to Gibbs Free Energy 0.377251 Eh
Sum of electronic and zero-point Energies -1116.789439 Eh
Sum of electronic and thermal Energies -1116.763862 Eh
Sum of electronic and thermal Enthalpies -1116.762918 Eh
Sum of electronic and thermal Free Energies -1116.848819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0416 0.2597 1.4204 1.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0106 -154.4728 -150.7515 3.3218 -1.4737 2.1055

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