GENERAL INFO

Title: 000179473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110079
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: -1257.67890274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3458 4.0076 -3.2674 5.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2684 -150.4048 -145.9917 2.1447 13.6223 4.3540

JOB |

Energies

Energy Value Units
SCF Done: -1257.67887054 Eh
Zero-point correction 0.301235 Eh
Thermal correction to Energy 0.324487 Eh
Thermal correction to Enthalpy 0.325431 Eh
Thermal correction to Gibbs Free Energy 0.247403 Eh
Sum of electronic and zero-point Energies -1257.377635 Eh
Sum of electronic and thermal Energies -1257.354383 Eh
Sum of electronic and thermal Enthalpies -1257.353439 Eh
Sum of electronic and thermal Free Energies -1257.431468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1024 -4.6129 2.3599 5.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5054 -151.1302 -143.8552 1.1982 -14.2452 2.9342

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