GENERAL INFO

Title: 000296829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O
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: -1001.59960196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 1.2016 -0.8659 1.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8116 -137.0136 -144.2830 -1.5212 -2.8389 6.2081

JOB |

Energies

Energy Value Units
SCF Done: -1001.59959403 Eh
Zero-point correction 0.385859 Eh
Thermal correction to Energy 0.406820 Eh
Thermal correction to Enthalpy 0.407765 Eh
Thermal correction to Gibbs Free Energy 0.334218 Eh
Sum of electronic and zero-point Energies -1001.213735 Eh
Sum of electronic and thermal Energies -1001.192774 Eh
Sum of electronic and thermal Enthalpies -1001.191829 Eh
Sum of electronic and thermal Free Energies -1001.265376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -1.3093 -0.6928 1.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9819 -138.7906 -142.2718 -1.0250 2.9303 -6.9937

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