GENERAL INFO

Title: 000125309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 6
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: -1107.37484486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4219 -3.3385 -2.1190 5.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2905 -152.1772 -123.1643 -6.8312 6.1191 3.9695

JOB |

Energies

Energy Value Units
SCF Done: -1107.37478283 Eh
Zero-point correction 0.293969 Eh
Thermal correction to Energy 0.315362 Eh
Thermal correction to Enthalpy 0.316306 Eh
Thermal correction to Gibbs Free Energy 0.242610 Eh
Sum of electronic and zero-point Energies -1107.080814 Eh
Sum of electronic and thermal Energies -1107.059421 Eh
Sum of electronic and thermal Enthalpies -1107.058477 Eh
Sum of electronic and thermal Free Energies -1107.132173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4037 3.7577 1.2929 5.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8045 -149.1573 -126.1940 5.4879 -7.8220 9.6399

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