GENERAL INFO

Title: 000144829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79765
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: -1081.33113684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1716 1.3814 2.5441 3.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3595 -149.2521 -162.0432 1.3469 3.7076 -3.6360

JOB |

Energies

Energy Value Units
SCF Done: -1081.33099460 Eh
Zero-point correction 0.457055 Eh
Thermal correction to Energy 0.483184 Eh
Thermal correction to Enthalpy 0.484129 Eh
Thermal correction to Gibbs Free Energy 0.399056 Eh
Sum of electronic and zero-point Energies -1080.873939 Eh
Sum of electronic and thermal Energies -1080.847810 Eh
Sum of electronic and thermal Enthalpies -1080.846866 Eh
Sum of electronic and thermal Free Energies -1080.931938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5685 1.0754 -2.4775 3.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7366 -149.7023 -162.2753 -0.5068 2.0014 4.2975

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