GENERAL INFO

Title: 000105095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1256.46796339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7370 9.0723 0.6756 10.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1674 -141.0941 -135.3698 -37.0985 4.7769 2.7361

JOB |

Energies

Energy Value Units
SCF Done: -1256.46795972 Eh
Zero-point correction 0.285502 Eh
Thermal correction to Energy 0.306229 Eh
Thermal correction to Enthalpy 0.307174 Eh
Thermal correction to Gibbs Free Energy 0.235744 Eh
Sum of electronic and zero-point Energies -1256.182457 Eh
Sum of electronic and thermal Energies -1256.161730 Eh
Sum of electronic and thermal Enthalpies -1256.160786 Eh
Sum of electronic and thermal Free Energies -1256.232215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7075 9.0638 -0.9731 10.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1379 -139.3355 -137.2920 -35.4820 10.9670 4.6551

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