GENERAL INFO

Title: 000260507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22O6
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: -1529.55052285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 13.6638 -3.6277 14.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8371 -215.5324 -209.4275 1.4202 3.3143 -0.3107

JOB |

Energies

Energy Value Units
SCF Done: -1529.55049374 Eh
Zero-point correction 0.422507 Eh
Thermal correction to Energy 0.452815 Eh
Thermal correction to Enthalpy 0.453759 Eh
Thermal correction to Gibbs Free Energy 0.352879 Eh
Sum of electronic and zero-point Energies -1529.127987 Eh
Sum of electronic and thermal Energies -1529.097679 Eh
Sum of electronic and thermal Enthalpies -1529.096735 Eh
Sum of electronic and thermal Free Energies -1529.197614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1570 14.1331 0.3031 14.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1202 -193.7828 -208.6974 -1.0458 8.0946 0.6131

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