GENERAL INFO

Title: 000119255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 7
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: -1297.91064274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5159 2.8881 -2.0905 6.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1935 -156.6742 -157.7052 19.3371 -0.2964 0.0723

JOB |

Energies

Energy Value Units
SCF Done: -1297.91062058 Eh
Zero-point correction 0.340538 Eh
Thermal correction to Energy 0.363937 Eh
Thermal correction to Enthalpy 0.364881 Eh
Thermal correction to Gibbs Free Energy 0.288177 Eh
Sum of electronic and zero-point Energies -1297.570083 Eh
Sum of electronic and thermal Energies -1297.546684 Eh
Sum of electronic and thermal Enthalpies -1297.545740 Eh
Sum of electronic and thermal Free Energies -1297.622443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5351 3.3923 -0.9966 6.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4116 -156.8340 -157.9309 18.9132 4.2620 -0.2089

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