GENERAL INFO

Title: 000188234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117954
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: -877.829700181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3595 2.2749 -1.0799 2.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2834 -97.1098 -101.1269 -5.5334 8.6407 -0.6807

JOB |

Energies

Energy Value Units
SCF Done: -877.829707894 Eh
Zero-point correction 0.238085 Eh
Thermal correction to Energy 0.255941 Eh
Thermal correction to Enthalpy 0.256885 Eh
Thermal correction to Gibbs Free Energy 0.190591 Eh
Sum of electronic and zero-point Energies -877.591623 Eh
Sum of electronic and thermal Energies -877.573767 Eh
Sum of electronic and thermal Enthalpies -877.572823 Eh
Sum of electronic and thermal Free Energies -877.639117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8769 1.6935 1.3414 2.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1119 -99.8199 -101.3933 5.8811 9.2669 -1.3641

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