GENERAL INFO

Title: 000068923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42987
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: -1155.40630273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7024 -3.2952 0.7896 3.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2239 -152.8015 -157.1148 1.3576 -28.9518 -2.4860

JOB |

Energies

Energy Value Units
SCF Done: -1155.40629016 Eh
Zero-point correction 0.462434 Eh
Thermal correction to Energy 0.485470 Eh
Thermal correction to Enthalpy 0.486414 Eh
Thermal correction to Gibbs Free Energy 0.411964 Eh
Sum of electronic and zero-point Energies -1154.943856 Eh
Sum of electronic and thermal Energies -1154.920821 Eh
Sum of electronic and thermal Enthalpies -1154.919876 Eh
Sum of electronic and thermal Free Energies -1154.994326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6821 3.2116 -1.1082 3.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0121 -153.0770 -156.1593 1.8269 28.0394 -2.8681

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