GENERAL INFO

Title: 000082663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52171
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: -875.414092476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8444 -0.0749 -0.4151 1.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6313 -100.5356 -98.6951 4.8099 -6.5463 -3.8037

JOB |

Energies

Energy Value Units
SCF Done: -875.414071459 Eh
Zero-point correction 0.192935 Eh
Thermal correction to Energy 0.209359 Eh
Thermal correction to Enthalpy 0.210303 Eh
Thermal correction to Gibbs Free Energy 0.143882 Eh
Sum of electronic and zero-point Energies -875.221137 Eh
Sum of electronic and thermal Energies -875.204712 Eh
Sum of electronic and thermal Enthalpies -875.203768 Eh
Sum of electronic and thermal Free Energies -875.270190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8412 0.3924 0.1928 1.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5282 -96.5796 -102.9392 -7.0803 1.4978 -2.0751

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