GENERAL INFO

Title: 000182392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114911
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: -1155.45363593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5244 0.3773 0.0296 1.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8862 -154.6099 -154.1233 -1.1484 -0.1377 4.7243

JOB |

Energies

Energy Value Units
SCF Done: -1155.45358997 Eh
Zero-point correction 0.454508 Eh
Thermal correction to Energy 0.481433 Eh
Thermal correction to Enthalpy 0.482377 Eh
Thermal correction to Gibbs Free Energy 0.393204 Eh
Sum of electronic and zero-point Energies -1154.999082 Eh
Sum of electronic and thermal Energies -1154.972157 Eh
Sum of electronic and thermal Enthalpies -1154.971213 Eh
Sum of electronic and thermal Free Energies -1155.060386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5169 -0.3897 0.1281 1.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1775 -151.5209 -157.3447 1.1498 -0.1938 3.7580

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