GENERAL INFO

Title: 000067145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1028.89741396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2021 -4.6883 -1.0349 4.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6515 -104.8124 -110.1819 7.8583 10.2499 -4.7137

JOB |

Energies

Energy Value Units
SCF Done: -1028.89736504 Eh
Zero-point correction 0.239667 Eh
Thermal correction to Energy 0.258655 Eh
Thermal correction to Enthalpy 0.259599 Eh
Thermal correction to Gibbs Free Energy 0.188444 Eh
Sum of electronic and zero-point Energies -1028.657698 Eh
Sum of electronic and thermal Energies -1028.638710 Eh
Sum of electronic and thermal Enthalpies -1028.637766 Eh
Sum of electronic and thermal Free Energies -1028.708921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8168 -4.4795 1.0607 4.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4621 -112.2852 -104.5388 15.7304 -0.1939 -3.0692

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