GENERAL INFO

Title: 000257692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O4
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: -1228.26006163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4138 -0.8718 0.5848 1.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5750 -144.9217 -165.2327 -10.6806 -6.0585 2.4990

JOB |

Energies

Energy Value Units
SCF Done: -1228.25990273 Eh
Zero-point correction 0.419451 Eh
Thermal correction to Energy 0.444023 Eh
Thermal correction to Enthalpy 0.444967 Eh
Thermal correction to Gibbs Free Energy 0.362616 Eh
Sum of electronic and zero-point Energies -1227.840452 Eh
Sum of electronic and thermal Energies -1227.815880 Eh
Sum of electronic and thermal Enthalpies -1227.814936 Eh
Sum of electronic and thermal Free Energies -1227.897287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5110 0.7648 0.6529 1.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5354 -142.4474 -165.7772 -9.9626 4.7954 -0.9710

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