GENERAL INFO

Title: 000197490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117080
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: -877.810155169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6630 2.3528 1.7749 3.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8463 -95.5953 -103.6278 6.2819 1.7676 2.7551

JOB |

Energies

Energy Value Units
SCF Done: -877.810208444 Eh
Zero-point correction 0.240518 Eh
Thermal correction to Energy 0.256737 Eh
Thermal correction to Enthalpy 0.257681 Eh
Thermal correction to Gibbs Free Energy 0.196631 Eh
Sum of electronic and zero-point Energies -877.569690 Eh
Sum of electronic and thermal Energies -877.553471 Eh
Sum of electronic and thermal Enthalpies -877.552527 Eh
Sum of electronic and thermal Free Energies -877.613577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8478 2.7928 -0.4841 3.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7072 -95.8050 -104.1893 -6.6344 -1.8184 1.8919

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