GENERAL INFO

Title: 000010185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1104.02221930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2266 -1.5370 -3.3275 4.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8001 -139.8439 -126.6486 20.1483 -11.4148 -7.4060

JOB |

Energies

Energy Value Units
SCF Done: -1104.02220444 Eh
Zero-point correction 0.244308 Eh
Thermal correction to Energy 0.263382 Eh
Thermal correction to Enthalpy 0.264326 Eh
Thermal correction to Gibbs Free Energy 0.196770 Eh
Sum of electronic and zero-point Energies -1103.777897 Eh
Sum of electronic and thermal Energies -1103.758822 Eh
Sum of electronic and thermal Enthalpies -1103.757878 Eh
Sum of electronic and thermal Free Energies -1103.825434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2283 1.2998 -3.4263 4.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0363 -138.6150 -127.6308 21.0776 10.0101 8.2684

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