GENERAL INFO

Title: 000276855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H18O6
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: -1565.19924666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8464 -2.1999 13.0318 13.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7576 -176.8712 -211.4809 6.3838 -11.0727 9.5888

JOB |

Energies

Energy Value Units
SCF Done: -1565.19928050 Eh
Zero-point correction 0.387716 Eh
Thermal correction to Energy 0.416511 Eh
Thermal correction to Enthalpy 0.417456 Eh
Thermal correction to Gibbs Free Energy 0.324188 Eh
Sum of electronic and zero-point Energies -1564.811565 Eh
Sum of electronic and thermal Energies -1564.782769 Eh
Sum of electronic and thermal Enthalpies -1564.781825 Eh
Sum of electronic and thermal Free Energies -1564.875092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2117 -1.5472 -12.1858 13.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7755 -187.5318 -209.9960 0.7269 -4.9999 14.8379

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