GENERAL INFO

Title: 000039036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -875.480780830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5377 -1.2623 -0.8170 2.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0671 -111.8922 -97.2798 -9.4252 -0.9294 -1.9996

JOB |

Energies

Energy Value Units
SCF Done: -875.480776952 Eh
Zero-point correction 0.194639 Eh
Thermal correction to Energy 0.209811 Eh
Thermal correction to Enthalpy 0.210755 Eh
Thermal correction to Gibbs Free Energy 0.153339 Eh
Sum of electronic and zero-point Energies -875.286138 Eh
Sum of electronic and thermal Energies -875.270966 Eh
Sum of electronic and thermal Enthalpies -875.270022 Eh
Sum of electronic and thermal Free Energies -875.327438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5242 1.2941 0.8090 2.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8513 -111.9506 -97.2968 8.6552 1.2687 -2.1218

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