GENERAL INFO

Title: 000185239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111216
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: -1154.31964568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4918 -1.3206 -1.4263 2.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2685 -151.9287 -160.1638 11.4404 3.8161 -10.1745

JOB |

Energies

Energy Value Units
SCF Done: -1154.31960953 Eh
Zero-point correction 0.441573 Eh
Thermal correction to Energy 0.464043 Eh
Thermal correction to Enthalpy 0.464987 Eh
Thermal correction to Gibbs Free Energy 0.386856 Eh
Sum of electronic and zero-point Energies -1153.878036 Eh
Sum of electronic and thermal Energies -1153.855566 Eh
Sum of electronic and thermal Enthalpies -1153.854622 Eh
Sum of electronic and thermal Free Energies -1153.932754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5494 1.2341 1.4817 2.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0012 -150.8863 -161.5740 -10.7286 -4.0831 -10.0233

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