GENERAL INFO

Title: 000096506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1102.84090690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6508 -0.7644 -0.0417 2.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2292 -129.1079 -130.1325 21.7440 1.8465 0.1857

JOB |

Energies

Energy Value Units
SCF Done: -1102.84090764 Eh
Zero-point correction 0.222408 Eh
Thermal correction to Energy 0.240861 Eh
Thermal correction to Enthalpy 0.241805 Eh
Thermal correction to Gibbs Free Energy 0.176232 Eh
Sum of electronic and zero-point Energies -1102.618500 Eh
Sum of electronic and thermal Energies -1102.600047 Eh
Sum of electronic and thermal Enthalpies -1102.599103 Eh
Sum of electronic and thermal Free Energies -1102.664676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6546 -0.7527 0.0203 2.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0700 -128.8983 -130.1557 -21.9935 -0.1390 0.1294

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