GENERAL INFO

Title: 000005675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 O 5
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: -1305.75438448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7955 -6.0480 -0.2352 6.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1342 -166.1650 -170.9002 -0.7368 4.9831 -2.9918

JOB |

Energies

Energy Value Units
SCF Done: -1305.75436427 Eh
Zero-point correction 0.459473 Eh
Thermal correction to Energy 0.490300 Eh
Thermal correction to Enthalpy 0.491244 Eh
Thermal correction to Gibbs Free Energy 0.395264 Eh
Sum of electronic and zero-point Energies -1305.294891 Eh
Sum of electronic and thermal Energies -1305.264064 Eh
Sum of electronic and thermal Enthalpies -1305.263120 Eh
Sum of electronic and thermal Free Energies -1305.359100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4502 5.5836 -0.2770 6.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9062 -160.8967 -170.8912 10.6154 0.1305 -4.9759

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