GENERAL INFO

Title: 000183196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 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: -1078.98532606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5699 0.7631 -2.7801 3.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1758 -138.9991 -171.1343 2.3580 5.7461 3.7801

JOB |

Energies

Energy Value Units
SCF Done: -1078.98534173 Eh
Zero-point correction 0.424493 Eh
Thermal correction to Energy 0.445438 Eh
Thermal correction to Enthalpy 0.446382 Eh
Thermal correction to Gibbs Free Energy 0.375407 Eh
Sum of electronic and zero-point Energies -1078.560849 Eh
Sum of electronic and thermal Energies -1078.539904 Eh
Sum of electronic and thermal Enthalpies -1078.538960 Eh
Sum of electronic and thermal Free Energies -1078.609935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5358 0.9487 -2.7539 3.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6562 -139.3715 -171.0954 2.1920 5.3269 3.7945

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