GENERAL INFO

Title: 000173851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 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: -1529.55490007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9243 -5.9578 -3.0475 7.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6980 -165.7671 -192.2005 -10.4297 1.8155 21.3409

JOB |

Energies

Energy Value Units
SCF Done: -1529.55480052 Eh
Zero-point correction 0.424966 Eh
Thermal correction to Energy 0.455093 Eh
Thermal correction to Enthalpy 0.456037 Eh
Thermal correction to Gibbs Free Energy 0.357964 Eh
Sum of electronic and zero-point Energies -1529.129835 Eh
Sum of electronic and thermal Energies -1529.099708 Eh
Sum of electronic and thermal Enthalpies -1529.098763 Eh
Sum of electronic and thermal Free Energies -1529.196837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3346 -6.5558 2.2130 7.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5830 -163.3503 -197.4963 13.6811 1.5531 -17.0742

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