GENERAL INFO

Title: 000127689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1144.64558476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6051 2.4968 2.8389 4.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4947 -140.2496 -131.2075 -11.3734 5.0174 3.3446

JOB |

Energies

Energy Value Units
SCF Done: -1144.64556882 Eh
Zero-point correction 0.307737 Eh
Thermal correction to Energy 0.330391 Eh
Thermal correction to Enthalpy 0.331335 Eh
Thermal correction to Gibbs Free Energy 0.254894 Eh
Sum of electronic and zero-point Energies -1144.337832 Eh
Sum of electronic and thermal Energies -1144.315178 Eh
Sum of electronic and thermal Enthalpies -1144.314233 Eh
Sum of electronic and thermal Free Energies -1144.390674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5284 2.4200 -2.9461 4.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8537 -139.5305 -132.0131 13.5835 4.4681 -2.4245

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