GENERAL INFO

Title: 000202696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 O 5
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: -1066.72544856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6283 -0.0723 0.0402 7.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9502 -137.2325 -135.0621 -9.3201 -0.4842 0.0577

JOB |

Energies

Energy Value Units
SCF Done: -1066.72545507 Eh
Zero-point correction 0.231672 Eh
Thermal correction to Energy 0.249519 Eh
Thermal correction to Enthalpy 0.250463 Eh
Thermal correction to Gibbs Free Energy 0.184332 Eh
Sum of electronic and zero-point Energies -1066.493783 Eh
Sum of electronic and thermal Energies -1066.475936 Eh
Sum of electronic and thermal Enthalpies -1066.474992 Eh
Sum of electronic and thermal Free Energies -1066.541123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6288 -0.0209 0.0019 7.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9065 -136.9990 -135.0659 9.6998 -0.0018 0.0085

Report data Creative Commons License
This HTML file Creative Commons License