GENERAL INFO

Title: 000189046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1373.04993286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2344 1.5906 0.1995 9.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5158 -177.0498 -159.4672 -4.5255 -2.5858 1.4263

JOB |

Energies

Energy Value Units
SCF Done: -1373.04990481 Eh
Zero-point correction 0.343958 Eh
Thermal correction to Energy 0.368508 Eh
Thermal correction to Enthalpy 0.369452 Eh
Thermal correction to Gibbs Free Energy 0.290946 Eh
Sum of electronic and zero-point Energies -1372.705947 Eh
Sum of electronic and thermal Energies -1372.681397 Eh
Sum of electronic and thermal Enthalpies -1372.680453 Eh
Sum of electronic and thermal Free Energies -1372.758959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2564 -1.4548 0.2120 9.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8014 -177.1736 -159.4178 -4.1891 2.4878 -0.7029

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