GENERAL INFO

Title: 000233303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138900
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: -1228.20415147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5341 -2.6446 1.7014 4.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3573 -156.5630 -165.6244 -10.5599 -11.4624 0.5942

JOB |

Energies

Energy Value Units
SCF Done: -1228.20411669 Eh
Zero-point correction 0.416800 Eh
Thermal correction to Energy 0.442696 Eh
Thermal correction to Enthalpy 0.443641 Eh
Thermal correction to Gibbs Free Energy 0.358754 Eh
Sum of electronic and zero-point Energies -1227.787316 Eh
Sum of electronic and thermal Energies -1227.761420 Eh
Sum of electronic and thermal Enthalpies -1227.760476 Eh
Sum of electronic and thermal Free Energies -1227.845363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4118 -2.6878 -2.6631 4.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8102 -170.0912 -154.8761 -1.2524 -10.7040 4.5634

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