GENERAL INFO

Title: 000232878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O4
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: -1229.35930485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4020 -161.0759 -140.5015 1.7878 17.1195 16.1849

JOB |

Energies

Energy Value Units
SCF Done: -1229.35933262 Eh
Zero-point correction 0.439699 Eh
Thermal correction to Energy 0.466375 Eh
Thermal correction to Enthalpy 0.467319 Eh
Thermal correction to Gibbs Free Energy 0.381616 Eh
Sum of electronic and zero-point Energies -1228.919634 Eh
Sum of electronic and thermal Energies -1228.892958 Eh
Sum of electronic and thermal Enthalpies -1228.892013 Eh
Sum of electronic and thermal Free Energies -1228.977716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9979 -140.7437 -171.2343 -21.0407 3.8894 4.8704

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