GENERAL INFO

Title: 000073545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -877.811866848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0309 -1.9130 5.2446 5.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2699 -91.8571 -97.9992 -8.9946 -12.7268 -0.8643

JOB |

Energies

Energy Value Units
SCF Done: -877.811879372 Eh
Zero-point correction 0.240171 Eh
Thermal correction to Energy 0.256654 Eh
Thermal correction to Enthalpy 0.257598 Eh
Thermal correction to Gibbs Free Energy 0.195888 Eh
Sum of electronic and zero-point Energies -877.571708 Eh
Sum of electronic and thermal Energies -877.555226 Eh
Sum of electronic and thermal Enthalpies -877.554281 Eh
Sum of electronic and thermal Free Energies -877.615991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9430 2.2449 5.1457 5.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3349 -93.4235 -99.0592 -9.1579 12.3975 2.0043

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