GENERAL INFO

Title: 000155287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 O 8
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: -1679.85701487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2860 3.7290 3.3667 6.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4890 -187.1994 -201.0465 -0.8786 -6.0933 13.0177

JOB |

Energies

Energy Value Units
SCF Done: -1679.85700009 Eh
Zero-point correction 0.434096 Eh
Thermal correction to Energy 0.465717 Eh
Thermal correction to Enthalpy 0.466661 Eh
Thermal correction to Gibbs Free Energy 0.370513 Eh
Sum of electronic and zero-point Energies -1679.422904 Eh
Sum of electronic and thermal Energies -1679.391283 Eh
Sum of electronic and thermal Enthalpies -1679.390339 Eh
Sum of electronic and thermal Free Energies -1679.486487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4714 -3.8311 3.0513 6.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2523 -185.9930 -203.1014 -3.4445 6.6117 -11.2537

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