GENERAL INFO

Title: 000065035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1295.71762117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0248 1.6784 -3.2100 3.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9181 -152.8225 -145.5378 -29.5719 25.2692 -6.6900

JOB |

Energies

Energy Value Units
SCF Done: -1295.71760722 Eh
Zero-point correction 0.307365 Eh
Thermal correction to Energy 0.332461 Eh
Thermal correction to Enthalpy 0.333405 Eh
Thermal correction to Gibbs Free Energy 0.248191 Eh
Sum of electronic and zero-point Energies -1295.410242 Eh
Sum of electronic and thermal Energies -1295.385146 Eh
Sum of electronic and thermal Enthalpies -1295.384202 Eh
Sum of electronic and thermal Free Energies -1295.469416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1556 -1.4726 -3.2658 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8173 -156.9715 -145.4697 -25.1053 -26.4761 4.3693

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