GENERAL INFO

Title: 000190922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 6
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: -1027.69643348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5368 4.9152 -0.9463 7.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5570 -107.6072 -117.9657 -7.1258 3.6245 -2.1506

JOB |

Energies

Energy Value Units
SCF Done: -1027.69642728 Eh
Zero-point correction 0.218894 Eh
Thermal correction to Energy 0.236075 Eh
Thermal correction to Enthalpy 0.237019 Eh
Thermal correction to Gibbs Free Energy 0.175272 Eh
Sum of electronic and zero-point Energies -1027.477533 Eh
Sum of electronic and thermal Energies -1027.460352 Eh
Sum of electronic and thermal Enthalpies -1027.459408 Eh
Sum of electronic and thermal Free Energies -1027.521155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5880 -4.8917 0.7456 7.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6559 -106.4375 -118.0611 6.3702 -3.1813 -1.9587

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