GENERAL INFO

Title: 000111542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 24 O 6
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: -1568.79660859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3884 -3.5728 2.9125 5.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8250 -176.7247 -191.6621 -11.2459 -22.6531 15.5525

JOB |

Energies

Energy Value Units
SCF Done: -1568.79657926 Eh
Zero-point correction 0.452778 Eh
Thermal correction to Energy 0.484793 Eh
Thermal correction to Enthalpy 0.485737 Eh
Thermal correction to Gibbs Free Energy 0.386349 Eh
Sum of electronic and zero-point Energies -1568.343802 Eh
Sum of electronic and thermal Energies -1568.311786 Eh
Sum of electronic and thermal Enthalpies -1568.310842 Eh
Sum of electronic and thermal Free Energies -1568.410230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0818 -1.7517 4.4208 5.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8001 -166.3937 -201.7013 -20.2630 -14.4516 0.4795

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