GENERAL INFO

Title: 000031175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 O 3
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: -1155.43994952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2453 1.6381 0.0615 1.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3839 -155.5906 -153.5140 -1.7636 -8.9844 -5.1837

JOB |

Energies

Energy Value Units
SCF Done: -1155.43994091 Eh
Zero-point correction 0.456771 Eh
Thermal correction to Energy 0.483460 Eh
Thermal correction to Enthalpy 0.484404 Eh
Thermal correction to Gibbs Free Energy 0.393513 Eh
Sum of electronic and zero-point Energies -1154.983170 Eh
Sum of electronic and thermal Energies -1154.956481 Eh
Sum of electronic and thermal Enthalpies -1154.955537 Eh
Sum of electronic and thermal Free Energies -1155.046428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2509 1.4364 0.7875 1.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6022 -159.4376 -148.7995 6.2044 -6.7688 0.7424

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