GENERAL INFO

Title: 000075304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1154.29202343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2498 -0.7991 2.8737 3.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8749 -146.1099 -148.9259 -1.0077 0.5717 7.0832

JOB |

Energies

Energy Value Units
SCF Done: -1154.29201596 Eh
Zero-point correction 0.433519 Eh
Thermal correction to Energy 0.459377 Eh
Thermal correction to Enthalpy 0.460321 Eh
Thermal correction to Gibbs Free Energy 0.377781 Eh
Sum of electronic and zero-point Energies -1153.858497 Eh
Sum of electronic and thermal Energies -1153.832639 Eh
Sum of electronic and thermal Enthalpies -1153.831695 Eh
Sum of electronic and thermal Free Energies -1153.914235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1624 -0.7965 -2.9108 3.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8004 -146.2659 -148.6754 -0.0485 1.7821 -7.1415

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