GENERAL INFO

Title: 000153143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1257.67768166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3836 3.4762 -1.1569 3.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3760 -144.2201 -155.3278 22.0144 -3.1339 3.7438

JOB |

Energies

Energy Value Units
SCF Done: -1257.67765084 Eh
Zero-point correction 0.301930 Eh
Thermal correction to Energy 0.325733 Eh
Thermal correction to Enthalpy 0.326677 Eh
Thermal correction to Gibbs Free Energy 0.244262 Eh
Sum of electronic and zero-point Energies -1257.375720 Eh
Sum of electronic and thermal Energies -1257.351918 Eh
Sum of electronic and thermal Enthalpies -1257.350973 Eh
Sum of electronic and thermal Free Energies -1257.433389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4212 -2.2617 -2.8770 3.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1354 -156.8906 -142.6779 -9.6088 -21.1361 0.2355

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