GENERAL INFO

Title: 000297153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O3
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: -1151.89903793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8560 -0.6349 -1.4943 1.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3115 -142.9928 -152.8023 -7.5573 17.7554 7.7630

JOB |

Energies

Energy Value Units
SCF Done: -1151.89894196 Eh
Zero-point correction 0.391736 Eh
Thermal correction to Energy 0.416075 Eh
Thermal correction to Enthalpy 0.417019 Eh
Thermal correction to Gibbs Free Energy 0.332769 Eh
Sum of electronic and zero-point Energies -1151.507206 Eh
Sum of electronic and thermal Energies -1151.482867 Eh
Sum of electronic and thermal Enthalpies -1151.481923 Eh
Sum of electronic and thermal Free Energies -1151.566173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9907 -0.7621 1.3436 1.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5902 -140.0833 -156.9289 5.0778 18.1537 -4.2984

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