GENERAL INFO

Title: 000224432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30O2
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: -1081.49414398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4183 2.0231 -2.3647 3.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3607 -155.9860 -139.6453 -4.4082 5.5143 -0.6090

JOB |

Energies

Energy Value Units
SCF Done: -1081.49407859 Eh
Zero-point correction 0.471233 Eh
Thermal correction to Energy 0.499271 Eh
Thermal correction to Enthalpy 0.500215 Eh
Thermal correction to Gibbs Free Energy 0.410325 Eh
Sum of electronic and zero-point Energies -1081.022845 Eh
Sum of electronic and thermal Energies -1080.994807 Eh
Sum of electronic and thermal Enthalpies -1080.993863 Eh
Sum of electronic and thermal Free Energies -1081.083753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4894 1.4302 -2.3649 3.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5358 -159.0836 -141.7571 -2.3526 6.8139 4.0577

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