GENERAL INFO

Title: 000232901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O
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: -1004.03805125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2683 -3.3496 0.8098 3.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4680 -146.8872 -154.1047 10.5233 -2.4550 1.4059

JOB |

Energies

Energy Value Units
SCF Done: -1004.03806072 Eh
Zero-point correction 0.428937 Eh
Thermal correction to Energy 0.451353 Eh
Thermal correction to Enthalpy 0.452297 Eh
Thermal correction to Gibbs Free Energy 0.380511 Eh
Sum of electronic and zero-point Energies -1003.609123 Eh
Sum of electronic and thermal Energies -1003.586708 Eh
Sum of electronic and thermal Enthalpies -1003.585764 Eh
Sum of electronic and thermal Free Energies -1003.657550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2426 -3.3696 0.7647 3.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7397 -147.4583 -154.0798 9.7713 -2.0745 1.6066

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