GENERAL INFO

Title: 000110748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 5
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: -800.318889939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1400 -2.8082 -2.6365 6.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1044 -102.4329 -85.5710 -2.8479 1.5529 -2.5185

JOB |

Energies

Energy Value Units
SCF Done: -800.318891311 Eh
Zero-point correction 0.193461 Eh
Thermal correction to Energy 0.206348 Eh
Thermal correction to Enthalpy 0.207292 Eh
Thermal correction to Gibbs Free Energy 0.152969 Eh
Sum of electronic and zero-point Energies -800.125431 Eh
Sum of electronic and thermal Energies -800.112543 Eh
Sum of electronic and thermal Enthalpies -800.111599 Eh
Sum of electronic and thermal Free Energies -800.165922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1696 -2.8895 -2.4862 6.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7895 -102.5956 -85.4708 -2.5503 1.5722 -2.1538

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