GENERAL INFO

Title: 000226350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O6
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: -1107.36224221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9757 2.4759 0.4418 4.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4842 -133.2728 -134.4845 2.1777 -2.6133 -4.4757

JOB |

Energies

Energy Value Units
SCF Done: -1107.36225098 Eh
Zero-point correction 0.294575 Eh
Thermal correction to Energy 0.316961 Eh
Thermal correction to Enthalpy 0.317905 Eh
Thermal correction to Gibbs Free Energy 0.238296 Eh
Sum of electronic and zero-point Energies -1107.067676 Eh
Sum of electronic and thermal Energies -1107.045290 Eh
Sum of electronic and thermal Enthalpies -1107.044346 Eh
Sum of electronic and thermal Free Energies -1107.123955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9850 -2.2610 1.0678 4.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7459 -130.8810 -136.3575 3.1612 2.5427 3.5122

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