GENERAL INFO

Title: 000000471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5043
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: -1104.02254523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1806 4.7002 1.1232 4.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8563 -138.6084 -126.0112 -2.3286 12.0456 7.8853

JOB |

Energies

Energy Value Units
SCF Done: -1104.02251177 Eh
Zero-point correction 0.244407 Eh
Thermal correction to Energy 0.263448 Eh
Thermal correction to Enthalpy 0.264392 Eh
Thermal correction to Gibbs Free Energy 0.197091 Eh
Sum of electronic and zero-point Energies -1103.778105 Eh
Sum of electronic and thermal Energies -1103.759064 Eh
Sum of electronic and thermal Enthalpies -1103.758120 Eh
Sum of electronic and thermal Free Energies -1103.825421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1659 -4.7879 0.6818 4.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8230 -136.9023 -127.6386 -1.1026 -12.0702 -8.9438

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