GENERAL INFO

Title: 000267776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O5
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: -800.234824436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8830 2.2598 1.8543 3.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5309 -92.8701 -95.7692 -5.5056 -10.5795 -2.3743

JOB |

Energies

Energy Value Units
SCF Done: -800.234788881 Eh
Zero-point correction 0.190080 Eh
Thermal correction to Energy 0.204841 Eh
Thermal correction to Enthalpy 0.205785 Eh
Thermal correction to Gibbs Free Energy 0.145596 Eh
Sum of electronic and zero-point Energies -800.044708 Eh
Sum of electronic and thermal Energies -800.029948 Eh
Sum of electronic and thermal Enthalpies -800.029003 Eh
Sum of electronic and thermal Free Energies -800.089193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8942 -1.0927 2.7075 3.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6263 -91.9076 -96.5290 0.2853 11.9298 0.5038

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