GENERAL INFO

Title: 000231670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H32O4
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: -1233.01327462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8213 2.6314 0.4396 4.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5587 -167.4398 -164.3435 -20.0235 -25.0308 -6.3671

JOB |

Energies

Energy Value Units
SCF Done: -1233.01329097 Eh
Zero-point correction 0.507438 Eh
Thermal correction to Energy 0.534428 Eh
Thermal correction to Enthalpy 0.535373 Eh
Thermal correction to Gibbs Free Energy 0.452130 Eh
Sum of electronic and zero-point Energies -1232.505853 Eh
Sum of electronic and thermal Energies -1232.478862 Eh
Sum of electronic and thermal Enthalpies -1232.477918 Eh
Sum of electronic and thermal Free Energies -1232.561161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8031 -2.6920 -0.0458 4.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9234 -170.1584 -162.7789 -25.2588 21.3935 5.8805

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