GENERAL INFO

Title: 000183188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 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: -1080.18172429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1777 -0.5953 1.4078 1.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4349 -141.2394 -169.3039 0.2644 8.5208 1.5976

JOB |

Energies

Energy Value Units
SCF Done: -1080.18164625 Eh
Zero-point correction 0.447644 Eh
Thermal correction to Energy 0.469000 Eh
Thermal correction to Enthalpy 0.469944 Eh
Thermal correction to Gibbs Free Energy 0.398765 Eh
Sum of electronic and zero-point Energies -1079.734003 Eh
Sum of electronic and thermal Energies -1079.712647 Eh
Sum of electronic and thermal Enthalpies -1079.711702 Eh
Sum of electronic and thermal Free Energies -1079.782882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2109 0.5582 -1.4178 1.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2545 -141.2705 -169.3030 -1.0928 -8.2814 0.5458

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