GENERAL INFO

Title: 000103891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 16 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: -1450.87046872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5155 -8.7200 -0.8116 10.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9604 -188.7644 -181.9536 58.0866 3.3426 3.7654

JOB |

Energies

Energy Value Units
SCF Done: -1450.87044136 Eh
Zero-point correction 0.357848 Eh
Thermal correction to Energy 0.383369 Eh
Thermal correction to Enthalpy 0.384314 Eh
Thermal correction to Gibbs Free Energy 0.301267 Eh
Sum of electronic and zero-point Energies -1450.512594 Eh
Sum of electronic and thermal Energies -1450.487072 Eh
Sum of electronic and thermal Enthalpies -1450.486128 Eh
Sum of electronic and thermal Free Energies -1450.569174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9284 6.1378 -1.3243 10.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3295 -154.5992 -181.9730 43.1575 -4.7757 -3.6771

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