GENERAL INFO

Title: 000259639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O6
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: -1377.27817913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 7.5165 -0.3897 7.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2607 -154.3867 -181.0568 -0.0001 0.0065 -6.2068

JOB |

Energies

Energy Value Units
SCF Done: -1377.27822609 Eh
Zero-point correction 0.400065 Eh
Thermal correction to Energy 0.429151 Eh
Thermal correction to Enthalpy 0.430095 Eh
Thermal correction to Gibbs Free Energy 0.337586 Eh
Sum of electronic and zero-point Energies -1376.878161 Eh
Sum of electronic and thermal Energies -1376.849075 Eh
Sum of electronic and thermal Enthalpies -1376.848131 Eh
Sum of electronic and thermal Free Energies -1376.940640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 7.4967 0.6667 7.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2597 -154.1763 -180.8147 -0.0007 -0.0125 5.7884

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