GENERAL INFO

Title: 000187458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111634
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: -1257.67658898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8318 -0.3616 1.4953 2.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4770 -143.8074 -144.0926 -8.6180 2.7491 5.8385

JOB |

Energies

Energy Value Units
SCF Done: -1257.67659351 Eh
Zero-point correction 0.305862 Eh
Thermal correction to Energy 0.328215 Eh
Thermal correction to Enthalpy 0.329160 Eh
Thermal correction to Gibbs Free Energy 0.251669 Eh
Sum of electronic and zero-point Energies -1257.370732 Eh
Sum of electronic and thermal Energies -1257.348378 Eh
Sum of electronic and thermal Enthalpies -1257.347434 Eh
Sum of electronic and thermal Free Energies -1257.424924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8302 0.7306 -1.3561 2.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7971 -146.0942 -141.4913 9.7618 0.0406 5.2834

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