GENERAL INFO

Title: 000074420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 O 10
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: -1518.59204306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 -8.9613 -0.0028 8.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0295 -188.3433 -187.1117 0.0106 19.2700 -0.0249

JOB |

Energies

Energy Value Units
SCF Done: -1518.59194258 Eh
Zero-point correction 0.262843 Eh
Thermal correction to Energy 0.287008 Eh
Thermal correction to Enthalpy 0.287952 Eh
Thermal correction to Gibbs Free Energy 0.204876 Eh
Sum of electronic and zero-point Energies -1518.329100 Eh
Sum of electronic and thermal Energies -1518.304935 Eh
Sum of electronic and thermal Enthalpies -1518.303990 Eh
Sum of electronic and thermal Free Energies -1518.387066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 8.9617 -0.0015 8.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3718 -190.1564 -183.7736 0.0121 -18.9867 0.0038

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