GENERAL INFO

Title: 000066485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -989.670286677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7970 -0.9311 0.5966 3.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9760 -129.8185 -115.1541 24.5008 1.0527 -1.7464

JOB |

Energies

Energy Value Units
SCF Done: -989.670303980 Eh
Zero-point correction 0.211209 Eh
Thermal correction to Energy 0.227187 Eh
Thermal correction to Enthalpy 0.228131 Eh
Thermal correction to Gibbs Free Energy 0.168572 Eh
Sum of electronic and zero-point Energies -989.459095 Eh
Sum of electronic and thermal Energies -989.443117 Eh
Sum of electronic and thermal Enthalpies -989.442173 Eh
Sum of electronic and thermal Free Energies -989.501732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8189 0.8871 0.5186 3.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2835 -130.4434 -115.1317 23.9542 -1.7151 1.6057

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