GENERAL INFO

Title: 000226248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146827
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: -1229.39792019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8749 2.6855 2.4515 4.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6345 -158.7060 -158.3188 -3.3968 2.5866 -2.0575

JOB |

Energies

Energy Value Units
SCF Done: -1229.39801272 Eh
Zero-point correction 0.438780 Eh
Thermal correction to Energy 0.465916 Eh
Thermal correction to Enthalpy 0.466860 Eh
Thermal correction to Gibbs Free Energy 0.380064 Eh
Sum of electronic and zero-point Energies -1228.959233 Eh
Sum of electronic and thermal Energies -1228.932097 Eh
Sum of electronic and thermal Enthalpies -1228.931152 Eh
Sum of electronic and thermal Free Energies -1229.017949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8716 1.1531 -2.6746 4.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3270 -154.4186 -159.4819 -10.1529 3.5834 0.6715

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