GENERAL INFO

Title: 000153141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 7
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: -1182.53212538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0279 -2.1367 -2.5431 3.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0324 -140.0729 -145.8661 11.9295 16.0785 -2.9669

JOB |

Energies

Energy Value Units
SCF Done: -1182.53202006 Eh
Zero-point correction 0.298273 Eh
Thermal correction to Energy 0.320819 Eh
Thermal correction to Enthalpy 0.321763 Eh
Thermal correction to Gibbs Free Energy 0.241858 Eh
Sum of electronic and zero-point Energies -1182.233747 Eh
Sum of electronic and thermal Energies -1182.211201 Eh
Sum of electronic and thermal Enthalpies -1182.210257 Eh
Sum of electronic and thermal Free Energies -1182.290162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0219 -3.0067 1.4156 3.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1613 -147.4357 -139.0390 18.3580 -8.6233 1.3223

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