GENERAL INFO

Title: 000161557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1179.17407450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0593 -1.4039 2.0413 3.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5574 -125.6241 -128.1390 -16.4318 -10.4840 4.6547

JOB |

Energies

Energy Value Units
SCF Done: -1179.17406358 Eh
Zero-point correction 0.248255 Eh
Thermal correction to Energy 0.268458 Eh
Thermal correction to Enthalpy 0.269402 Eh
Thermal correction to Gibbs Free Energy 0.199389 Eh
Sum of electronic and zero-point Energies -1178.925809 Eh
Sum of electronic and thermal Energies -1178.905605 Eh
Sum of electronic and thermal Enthalpies -1178.904661 Eh
Sum of electronic and thermal Free Energies -1178.974674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0977 0.5901 -2.3737 3.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3686 -123.1015 -131.1133 19.2667 3.8145 2.2380

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