GENERAL INFO

Title: 000144831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 O 1
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: -1081.32734248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5952 -0.7969 0.0071 2.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8955 -157.0609 -153.4548 3.5173 -2.8116 -0.6079

JOB |

Energies

Energy Value Units
SCF Done: -1081.32730464 Eh
Zero-point correction 0.455895 Eh
Thermal correction to Energy 0.482497 Eh
Thermal correction to Enthalpy 0.483441 Eh
Thermal correction to Gibbs Free Energy 0.397974 Eh
Sum of electronic and zero-point Energies -1080.871409 Eh
Sum of electronic and thermal Energies -1080.844807 Eh
Sum of electronic and thermal Enthalpies -1080.843863 Eh
Sum of electronic and thermal Free Energies -1080.929330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6467 -0.5939 0.1190 2.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2830 -157.5058 -153.6892 -2.5504 -2.3560 0.5299

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