GENERAL INFO

Title: 000228121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O6
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: -1222.65386544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0443 -4.3978 -0.2201 4.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6766 -151.4175 -151.1020 0.1563 -1.7786 0.2973

JOB |

Energies

Energy Value Units
SCF Done: -1222.65381296 Eh
Zero-point correction 0.335146 Eh
Thermal correction to Energy 0.358809 Eh
Thermal correction to Enthalpy 0.359753 Eh
Thermal correction to Gibbs Free Energy 0.277623 Eh
Sum of electronic and zero-point Energies -1222.318667 Eh
Sum of electronic and thermal Energies -1222.295004 Eh
Sum of electronic and thermal Enthalpies -1222.294060 Eh
Sum of electronic and thermal Free Energies -1222.376190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 -4.4030 0.0507 4.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3667 -149.0428 -149.4478 -0.0031 6.5846 0.3196

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