GENERAL INFO

Title: 000289365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30O5
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: -1306.98376097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5453 1.9009 -0.3385 2.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4751 -170.9280 -162.6074 -16.8653 -5.0847 -6.1734

JOB |

Energies

Energy Value Units
SCF Done: -1306.98373445 Eh
Zero-point correction 0.485904 Eh
Thermal correction to Energy 0.515770 Eh
Thermal correction to Enthalpy 0.516714 Eh
Thermal correction to Gibbs Free Energy 0.420436 Eh
Sum of electronic and zero-point Energies -1306.497830 Eh
Sum of electronic and thermal Energies -1306.467965 Eh
Sum of electronic and thermal Enthalpies -1306.467021 Eh
Sum of electronic and thermal Free Energies -1306.563298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5796 1.3425 -1.3723 2.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5757 -159.5344 -175.0633 5.1549 -16.2268 1.7167

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