GENERAL INFO

Title: 000153135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98377
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: -1107.38380679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2906 -1.7470 7.4775 7.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1507 -129.0175 -138.2164 -3.8890 18.8059 2.1746

JOB |

Energies

Energy Value Units
SCF Done: -1107.38380036 Eh
Zero-point correction 0.294967 Eh
Thermal correction to Energy 0.316280 Eh
Thermal correction to Enthalpy 0.317224 Eh
Thermal correction to Gibbs Free Energy 0.240445 Eh
Sum of electronic and zero-point Energies -1107.088833 Eh
Sum of electronic and thermal Energies -1107.067521 Eh
Sum of electronic and thermal Enthalpies -1107.066576 Eh
Sum of electronic and thermal Free Energies -1107.143356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1438 -7.7004 -0.1727 7.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2531 -136.7685 -128.5438 -18.2578 0.0751 -0.5960

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